%{search_type} search results

This monograph is the first in world chemical literature that has the review, generalization and systematization of all the problems of physical chemistry or organic peroxides. The general information concerning organic peroxide classifications, and the methods of their synthesis is given. The properties of peroxide bond are briefly considered. The structure of organic peroxides is analyzed in detail. The features of NMR spectroscopy as well as vibration spectroscopy of peroxides of a various structure are considered. Experimental data on thermal decomposition of organic peroxides in the gas phase and in solution are generalized. The influence of high pressure and cage effect on thermal decomposition of peroxides is described. Further, the acid-catalyzed reaction of decomposition, synthesis and transformations of organic peroxides are considered. The theoretical approaches to determination of thermodynamic properties of organic peroxides are considered. In the appendix kinetic and thermodynamic parameters of the representative set of peroxides are described and the areas of their application are specified. The examples of synthesis of the large set of organic peroxides are given. This monograph is intended for scientists, engineers and technicians, PhDs and students specializing in organic, physical, or polymer chemistry, biochemistry and environmental research.
(source: Nielsen Book Data)

• Preface.
• Chapter 1: Introduction to 1H NMR. 1.1 Historical background. 1.2 Basic Theory. 1.3 The 1H chemical shift. 1.3.1.Nuclear shielding, reference compounds, . 1.4. 1H Substituent chemical shifts (SCS). 1.4.1. Two-bond effects (H.C.X), Shoolery's rules, . 1.4.2. Three-bond effects (H.C.C.X). 1.4.3.1H SCS in olefins and aromatics. 1.5 Long range effects on 1H chemical shifts. 1.5.1. Steric (Van-der-Waals) shifts. 1.5.2. electric field and anisotropic shifts. 1.5.3. a electron effects, aromatic ring currents. 1.5.4. Hydrogen bonding shifts. 1.6.Tables of 1H Chemical Shifts of Common Cyclic Systems.
• Chapter 2: Interpretation of 1H NMR coupling patterns. 2.1 Fine Structure due to HH coupling. 2.2 The Analysis of NMR Spectra. 2.2.1. Nomenclature of the spin system, chemical and magnetic equivalence. 2.2.2. Two interacting nuclei, the AB spectrum. 2.2.3. Three interacting nuclei, the ABX spectrum. 2.2.4. Four interacting nuclei, the ABRX spectrum, the AA?XX? spectrum. 2.2.5. Iterative Computer Analysis, examples. 2.3. The Mechanism of Spin-Spin Coupling. 2.3.1. Geminal HH Couplings. 2.3.2. Vicinal HH Couplings, CH:CH couplings, CH.CH couplings. 2.3.3. Ab-initio calculations of couplings. 2.3.4. Long-range HH Couplings. 2.4. HF Couplings. 2.4.1. Geminal HF Couplings. 2.4.2. Vicinal HF Couplings, CH:CF couplings, CH.CF couplings. 2.4.3. Long-range HF Couplings.
• Chapter 3: Methods of Predicting 1H Chemical Shifts. 3.1. Quantum mechanical calculations of 1H Chemical shifts. 3.2. The Data Base Approach, the Hose code. 3.3. Semi-empirical calculations, . 3.4. Theory of the CHARGE program, . 3.4.1 Through Bond Effects. 3.4.2 1H Chemical Shifts in Substituted Methanes and Ethanes. 3.4.3 Through Space Effects, steric, electric field, magnetic anisotropy. 3.4.4Hydrogen Bonding Shifts, ab-initio calculations. 3.4.5 Aromatic Compounds, ring currents, a-electron densities.
• Chapter 4: Modelling 1H Chemical Shifts, Alkanes, Alkenes and Alkynes. 4.1. Alkanes. 4.1.1 H..H and C..H steric effects. 4.1.2 The methyl effect. 4.1.3 C.C Bond Anisotropy. 4.1.4 Observed vs Calculated Shifts. a) Acyclic alkanes. b) Cyclic Alkanes. c) Methyl Cycloalkanes. d) Androstane. e) Chemical Shift contributions in Cyclohexane. 4.2 Alkenes. 4.2.1.C=C Bond Anisotropy and Shielding. 4.2.2 Observed vs Calculated Shifts. a) Acyclic alkenes. b) Monocyclic alkenes. c) Aromatic alkenes. d) Norbornenes and bicyclooctenes. e) Pinenes. f) Conclusions. 4.3.Alkynes. 4.3.1.CethC Bond Anisotropy and Shielding. 4.3.2 Observed vs Calculated Shifts. 4.3.3. Acetylene SCS. 4.3.4. Contributions to Acetylene SCS. 4.3.5. Napthyl and Phenanthryl acetylenes. 4.4. Summary.
• Chapter 5: MODELLING 1H CHEMICAL SHIFTS, Aromatics. 5.1 Aromatic Hydrocarbons. 5.1.1. Ring currents, a-electron density, steric effects. 5.1.2. Observed vs Calculated Shifts. a) Condensed aromatics. b) Cyclophanes. c)Substituted Benzenes. 5.2. Heteroaromatics. 5.2.1. Theory and Application to Heteroaromatics. 5.2.2. Observed vs Calculated Shifts. a) Furans, thiophenes and pyrroles. b) Indoles, quinolines ans isoquinolines. c) Diazabenzenes and azoles. 5.2.3. Ring current and a-electron shifts. 5.3. Summary.
• Chapter 6: MODELLING 1H CHEMICAL SHIFTS, Mono valent Substituents. 6.1. Flourocompounds. 6.1.1. Electric field theory. 6.1.2. Fluoroalkanes. 6.1.3. Fluoroalkenes. 6.2. Steric, Anisotropic and Electric Field Effects in Chloro, bromo and Iodo SCS. 6.2.1. Aromatic halides. 6.2.2. Alkyl halides. 6.2.3. Contributions to Halo SCS in cyclohexanes. 6.2.4. Steric Coefficients for Halogens. 6.3. Hydroxy Compounds. 6.3.1 Alcohols and diols. 6.3.2Phenols. 6.4. Amines. 6.4.1 Observed vs Calculated Shifts. 6.5. Cyanides. 6.5.1 Observed vs Calculated Shifts. 6.5.2. Cyano SCS. 6.6. Nitro Compounds. 6.6.1. Observed vs Calculated Shifts. 6.6.2.Conformational Analysis. 6.7. Summary.
• Chapter 7: MODELLING 1H CHEMICAL SHIFTS, Divalent Substituents. 7.1. Aldehydes and Ketones. 7.1.1.Aliphatic aldehydes and ketones. a) Observed vs Calculated shifts. 7.1.2. Aromatic aldehydes and ketones. a). Keto-enol tautomerism in anthrone. 7.2. Esters. 7.2.1.Observed vs Calculated shifts. 7.3 Amides. 7.3.1.Aliphatic and cyclic amides. 7.3.2 Aromatic amides. 7.4. Ethers. 7.4.1.Oxygen SCS in ethers. 7.4.2.Observed vs Calculated Shifts. 7.5. Sulfoxides, sulfones, sulphites. 7.5.1.Observed vs Calculated Shifts. 7.6. Summary.
• Chapter 8: 1H CHEMICAL SHIFTS AND STRUCTURAL CHEMISTRY. 8.1. Electronic Structure Calculations. 8.1.1. Basis sets. 8.2. Molecular Mechanics Calculations. 8.2.1. Conformer generation. 8.3. Molecular Geometries and 1H Chemical Shifts. 8.3.1. Methyl anthracene-9-carboxylate. 8.3.2. N-formyl aniline. 8.3.3. Benzosuberone. 8.4. Rate Processes and NMR Spectra. 8.4.1. Theory. 8.4.2. Amide rotation. 8.4.3. Proton exchange equilibria. 8.4.4. Rotation about single bonds, ring inversion processes. 8.5. Solvent Effects. 8.5.1. Non-polar compounds. 8.5.2. Polar Aprotic Compounds. 8.5.3. Protic Compounds. 8.5.4. Diols and Polyhydroxy Compounds. 8.5.5. Chemical Shift.Contributions. 8.6. Summary.
• Chapter 9: Strategies for 1H NMR prediction. 9.1. Calculating 1H NMR spectra. 9.1.1. Molecular Modelling, PCMODEL. 9.1.2. Calculating 1H chemical shifts and coupling constants, HNMRSPEC. 9.1.3. Displaying the calculated 1H spectrum, 1HPLOT. 9.1.4. Advanced use of HNMRSPEC-S. 9.1.5. Calculation/Iteration of 2nd order 1H spectra from specified delta's and J's. LAOCOON. 9.2. Automated spectral prediction, NMRPredict.
• Appendix 1. The observed vs calculated 1H NMR chemical shifts of ca 1000 spectra.
• Appendix 2. The observed vs calculated 1H NMR chemical shifts of 113 Substituted Benzenes.
• Appendix 3. The observed vs calculated 1H NMR chemical shifts of 65 Substituted Pyridines.
• (source: Nielsen Book Data)

This book provides a theoretical introduction to graduate scientists and industrial researchers towards the understanding of the assignment of 1H NMR spectra. It discusses, and includes on enclosed CD, one of the best, the fastest and most applicable pieces of NMR prediction software available. It allows students of organic chemistry to solve problems on 1H NMR with access to over 500 assigned spectra.
(source: Nielsen Book Data)

• Descriptive Statistics: The Acquisition and Enhancement of Data: Feature Selection and Extraction: Pattern Recognition I - Unsupervised Analysis: Pattern Recognition II - Supervised Learning: Calibration and Regression Analysis: Matrix Tools and Operations: Subject Index.
• (source: Nielsen Book Data)

Chemometrics in Analytical Spectroscopy provides students and practising analysts with a tutorial guide to the use and application of the more commonly encountered techniques used in processing and interpreting analytical spectroscopic data. In detail the book covers the basic elements of univariate and multivariate data analysis, the acquisition of digital data and signal enhancement by filtering and smoothing, feature selection and extraction, pattern recognition, exploratory data analysis by clustering, and common algorithms in use for multivariate calibration techniques. An appendix is included which serves as an introduction or refresher in matrix algebra. The extensive use of worked examples throughout gives Chemometrics in Analytical Spectroscopy special relevance in teaching and introducing chemometrics to undergraduates and post-graduates undertaking analytical science courses. It assumes only a very moderate level of mathematics, making the material far more accessible than other publications on chemometrics. The book is also ideal for analysts with little specialist background in statistics or mathematical methods, who wish to appreciate the wealth of material published in chemometrics.
(source: Nielsen Book Data)

• Capillarity.
• The Nature and Thermodynamics of Liquid Interfaces.
• Surface Films on Liquid Substrates.
• Electrical Aspects of Surface Chemistry.
• Long--Range Forces.
• Surfaces of Solids.
• Surfaces of Solids: Microscopy and Spectroscopy.
• The Formation of a New Phase--Nucleation and Crystal Growth.
• The Solid--Liquid Interface--Contact Angle.
• The Solid--Liquid Interface--Adsorption from Solution.
• Frication, Lubrication, and Adhesion.
• Wetting, Flotation, and Detergency.
• Emulsions, Foams, and Aerosols.
• Macromolecular Surface Films, Charged Films, and Langmuir--Blodgett Layers.
• The Solid--Gas Interface--General Considerations.
• Adsorption of Gases and Vapors on Solids.
• Chemisorption and Catalysis.
• Index.
• (source: Nielsen Book Data)

"Should be on every surface chemist's reading list." -Spectroscopy (on the Fifth Edition) Bridging the methodologies of "wet" and "dry" surface chemistry to present surface chemistry as a single broad field, Physical Chemistry of Surfaces, Sixth Edition retains its position as the standard work of surface science. This heavily revised and updated edition provides thorough coverage for students and professionals. New features of the Sixth Edition include: Expanded treatment of films at the liquid-air and liquid-solid interfaces, with contemporary techniques and macromolecular films Techniques for tunneling and atomic force scanning microscopes In-depth coverage of heterogeneous catalysis, including the case of CO on metals Increased emphasis on the flexible surface and restructuring of surfaces when adsorption occurs A new chapter on macromolecular films The book begins with the basics of the physical chemistry of liquid-gas and liquid-solid interfaces, including electro-chemistry, long-range forces, and the various methods of spectroscopic and structural study of surfaces. These are followed by descriptive treatments of topics such as friction, lubrication, adhesion and emulsion, foams, and aerosols. Closing chapters present a quantitative approach to physical and chemical adsorption of vapors and gases as well as heterogeneous catalysis. For senior-level undergraduates and graduate students, each chapter presents the basic surface chemistry of the topics with full derivations, end-of-chapter problems, and reviews of recent advances. This book is also an excellent reference for professional chemists interested in applying surface chemistry to their work.
(source: Nielsen Book Data)

• Chemical Kinetics and Reaction Pathways. Reaction Intermediates, Ylides and Enamines. Oxidation. Reduction. Some Reactions, Mechanisms, and Applications. Molecular Rearrangements. Organometallic Compounds. Reagents.
• (source: Nielsen Book Data)

• Preface to the Fourth Edition / Preface to the First Edition / Chemical Kinetics and Reaction Pathways/ Reaction Intermediates, Ylides and Enamines / Oxidation / Reduction / Some Reactions, Mechanisms and Applications / Molecular Rearrangements / Organometallic Compounds / Reagents / Pericyclic Reactions / Photochemical Reactions / Solved Problems on Reaction Mechanism / References / Problems / Index.
• (source: Nielsen Book Data)

This book, written for graduate and post-graduate chemistry students, provides an extensive coverage of various organic reactions, rearrangements and reagents, with emphasis on their applications in organic synthesis. In the chapters on oxidation and reduction a summary of oxidation and reduction of organic compounds with the different reagents is given in a tabular form for the convenience of students. The most commonly encountered reaction intermediates are discussed in detail. The applications of organic reagents are illustrated with examples while the chapters on prericyclic reactions and photochemical reactions were included in the second and third editions, respectively, in this fourth edition a new chapter on solved problems has been added, to enable students evaluate their understanding of the topic. This book is also very useful for students taking competitive examinations.
(source: Nielsen Book Data)

• Chapter 1. An overview
• Chirality and biological activity
• Chiral separations
• Chiral stationary phases
• Modern CSP design
• Preparative separations
• Regulatory perspectives
• Chapter 2. Perspectives on Evaluation of Stereoisomers as Drug Candidates
• Marketing status of single isomers
• Development of single enantiomers
• Pharmacokinetics
• Detoxification
• Stability
• Industrial perspectives
• Regulatory guidelines
• Chapter 3. Review of Stereochemistry
• Brief history
• Stereoisomerism
• Classification
• Nomenclature
• Resolution
• Enantiopurity
• Determination of absolute configuration
• Chapter 4. Separation Methods
• Thin layer chromatography
• Gas chromatography
• High pressure liquid chromatography
• Supercritical fluid chromatography
• Capillary electrophoresis
• Chapter 5. Detection Methods
• Detectors for TLC
• Detectors for GC
• Detectors for HPLC
• Specific detectors for chiral compounds
• Chapter 6. Desirable Features of Chiral Stationary Phases
• Desirable features
• Types of CSPs
• Comparison of various CSPs
• Chapter 7. Understanding Chiral Chromatography
• Enantioselective interactions
• Chromatographic enantioselectivity
• Inclusion
• Transition metal complexes
• Separations on protein columns
• Molecular modeling
• Chapter 8. Method Development
• Stereoisomeric Interactions
• Chromatographic methods
• Chromatographic methods
• Modes of separation in HPLC
• Chromatography of diastereomeric derivatives
• Enantiomeric resolution using chiral mobile-phase additives
• Enantiomeric resolution using chiral stationary phases
• Computerized methods
• Chapter 9. Preparative Separations
• Displacement chromatography
• Elution chromatography
• Chapter 10. Method Selection and Selected Applications
• Where to start?
• Study the molecule
• Which method to use?
• High pressure liquid chromatography
• Gas chromatography
• Supercritical fluid chromatography (SFC)
• Capillary electrophoresis (CE)
• Comparative separations.
• (source: Nielsen Book Data)

The primary focus of this book is on developing or selecting suitable chromatographic methods for chiral separations. A large number of examples are given to assist in this process, including thin-layer, gas, HPLC, supercritical fluid, capillary electrophoresis, and membrane separations. It provides information on stereochemistry, TLC, GLC, and CE separation methods and detection; explores the importance of preparative separations; and illustrates the stereoisomeric composition of chemical compounds of pharmaceutical significance. There is discussion of regulations and requirements as they apply to the development of pharmaceutical compounds, and a detailed section on HPLC methods.
(source: Nielsen Book Data)

The basic objectives of this book are to: provide basic information on chromatography and separation science; show how simple extraction and partition processes provide the basis for development of chromatography and separation science; describe the role of chromatography and separation science in various fields; discuss the role of chromatography and separation science in development of new methodology; and present new evolving methods and how to select an optimum method. The book covers the fundamental physical and chemical phenomena involved in separations. It provides a concise overview of the basics of transport phenomena and thermodynamics. It shows the importance of chromatography within separation science.
(source: Nielsen Book Data)

• Atomic and Molecular Orbitals
• Concepts of Bonding and Orbital Interaction
• Perturbational Molecular Orbital Theory
• Symmetry
• Molecular Orbital Construction from Fragment Orbitals
• Molecular Orbitals of Diatomic Molecules and Electronegativity Perturbation
• Molecular Orbitals and Geometrical Perturbation
• State Wavefunctions and State Energies
• Molecular Orbitals of Small Building Blocks
• Molecules with Two Heavy Atoms
• Orbital Interactions through Space and through Bonds
• Polyenes and Conjugated Systems
• Solids
• Hypervalent Molecules
• Transition Metal Complexes: A Starting Point at the Octahedron
• Square Planar, Tetrahedral ML4 Complexes, and Electron Counting
• Five Coordination
• The C2v ML3 Fragment
• The ML2 and ML4 Fragments
• Complexes of ML3, MCp and Cp2M
• The Isolobal Analogy
• Cluster Compounds
• Chemistry on the Surface
• Magnetic Properties

"This new edition of a bestselling reference on applied molecular orbital theory covers organic, organometallic, inorganic, and solid state chemistry, demonstrating how common orbital situations arise through the whole chemical spectrum. This latest edition features a new chapter on current concepts in solid state chemistry, examples of recent advances in the field, more detailed information on trends in the periodic table, expanded information on the mechanics of group theory, and a new chapter on metals. An essential reference for chemists in the areas of organic, inorganic, solid state, and computational chemistry"-- Provided by publisher

• Atomic and Molecular Orbitals. Concepts of Bonding and Orbital Interaction. Perturbational Molecular Orbital Theory. Symmetry Considerations. Molecular Orbital Construction from Fragment Orbitals. Molecular Orbitals of Diatomic Molecules and Electronegativity Perturbation. Molecular Orbitals and Geometrical Perturbations. State Wavefunctions and State Energies. Molecular Orbitals of Small Building Blocks. Molecules with Two Heavy Atoms. Orbital Interactions Through Space and Through Bonds. Polyenes and Conjugated Systems. Solids. Hypervalent Molecules. Transition Metal Complexes: A Starting Point at the Octahedron. Square Planar, Tetrahedral ML 4 Complexes and Electron Counting. Five Coordination. The C 2 v ML 3 Fragment. The ML 2 and ML 4 Fragments. Complexes of ML 3 , MCp and Cp 2 M . The Isolobal Analogy. Cluster Compounds.
• (source: Nielsen Book Data)

• 1. Useful Supplementary Material
• 2. General Concepts
• 3. Transition Metal Chemistry
• 4. Main Group Chemistry
• 5. Organometallic Chemistry
• 6. Organic Chemistry
• 7. Reactions
• 8. Solids.
• (source: Nielsen Book Data)

This supplementary problems book, to be used in conjunction with a molecular orbital theory textbook at the senior, first-year graduate level, is written by leading authorities in molecular orbital theory research and teaching. The text will be useful for courses in advanced inorganic, physical organic, and group theory. Because many different compounds are presented, the instructor can develop a "personalized course" by selecting problems from a variety of research interests. Carefully worked out solutions, including a large number of informal diagrams, are provided for all questions and problems. In addition to its practical use for courses, this textbook will also be of interest to individual chemists who want to upgrade their knowledge of molecular orbital theory.
(source: Nielsen Book Data)

• I. Power :
• El Dorado
• Going platinum
• Noble metals, ignobly announced
• The ochreous stain
• The element traders
• Among the Carbonari
• Plutonium charades
• Mendeleev's suitcases
• The liquid mirror
• II. Fire :
• The circumnavigation of the Sulphur
• Pee is for phosphorus
• 'As under a green sea'
• 'Humanitarian nonsense'
• Slow fire
• Our Lady of Radium
• Nightglow of Dystopia
• Cocktails at the Pale Horse
• The light of the sun
• III. Craft :
• To the Cassiterides
• Dull lead's grey truth
• Our perfect reflection
• The worldwide web
• Au zinc
• Banalization
• 'Turn'd to barnacles'
• The Guild of Aerospace Welders
• The March of the Elements
• IV. Beauty :
• Chromatic revolution
• 'Lonely-chrome America'
• Abbé Suger's sheet sapphire
• Inheritance powder
• Rainbows in the blood
• Crushing emeralds
• The crimson light of neon
• Jezebel's eyes
• V. Earth :
• Swedish rock
• Europium Union
• Auerlight
• Gadolin and Samarsky, everymen of the elements
• Ytterby Gruva.

"In the spirit of A SHORT HISTORY OF NEARLY EVERYTHING, an energetic and wide-ranging book of discovery and discoverers, of exploitation and celebration, and of superstition and science, all in search of the ways the chemical elements are woven into our culture, history, and language"--Provided by publisher.

The phenomenal "Sunday Times" bestseller "Periodic Tales" by Hugh Andersey-Williams, packed with fascinating stories and unexpected information about the building blocks of our universe. Everything in the universe is made of them, including you. Like you, the elements have personalities, attitudes, talents, shortcomings, stories rich with meaning. Here you'll meet iron that rains from the heavens and noble gases that light the way to vice. You'll learn how lead can tell your future while zinc may one day line your coffin. You'll discover what connects the bones in your body with the Whitehouse in Washington, the glow of a streetlamp with the salt on your dinner table. Unlocking their astonishing secrets and colourful pasts, "Periodic Tales" is a voyage of wonder and discovery, showing that their stories are our stories, and their lives are inextricable from our own. "Science writing at its best. A fascinating and beautiful literary anthology, bringing them to life as personalities. If only chemistry had been like this at school. A rich compilation of delicious tales". (Matt Ridley, "Prospect"). "A love letter to the chemical elements. Aldersey-Williams is full of good stories and he knows how to tell them well". ("Sunday Telegraph"). "Great fun to read and an endless fund of unlikely and improbable anecdotes". ("Financial Times"). "The history, science, art, literature and everyday applications of all the elements from aluminium to zinc". ("The Times"). Hugh Aldersey-Williams studied natural sciences at Cambridge. He is the author of several books exploring science, design and architecture and has curated exhibitions at the Victoria and Albert Museum and the Wellcome Collection. He lives in Norfolk with his wife and son.
(source: Nielsen Book Data)

• Preface.PART I: INTRODUCTION TO POLYPHOSPHAZENES.1. Concepts, Nomenclature, and Background.2. Overview of Polyphosphazene Synthesis and Characterization Methods. 3. The Model Compound Concept.
• PART 2: SYNTHESIS. 4. Synthesis of Polymerization Monomers. 5. Ring-Opening Polymerization.6. Condensation Polymerization to Linear Polyphosphazenes.7. Primary Macromolecular Substitution.8. Secondary Reactions Carried Out on Polyphosphazene Side Groups.9. Crosslinking Reactions.10. Ring-Linked Phosphazene Polymers.11. Hybrid Systems.
• PART 3: STRUCTURE, PROPERTIES, AND USES.12. General Structure and Property Relationships in Polyphosphazenes.13. Classical Polyphosphazenes.14. Properties of Newer Emerging Systems.15. Polyphosphazenes as Biomedical Materials.16. Membranes.17. Polyphosphazenes as Solid Polymer Electrolytes.18. Optical and Electro-Optical Polymers.19. Elastomers and Other Applications.APPENDICES.Appendix I. Reprint of H. N. Stokes Paper of 1897.Appendix II. Reagents Used in Polyphosphazene Primary Macromolecular Substitution.Index.
• (source: Nielsen Book Data)

Polyphosphazenes are polymers containing nitrogen as part of their backbone; they are commonly used in O-rings, pipelines, and seals in oil, fuel delivery, and storage systems. New polyphosphazene derivatives have been proven biocompatible, biodegradable, and bioactive, and some of them are being investigated for possible medical applications. Harry Allcock's "Chemistry and Applications of Polyphosphazenes" provides the only published compilation of material on polyphosphazenes, detailing synthetic methodologies and physical properties for each substance. Allcock explains the critical relationships between structure and properties, aiding the practicing researcher in the design of polyphosphazenes with specific applications. Professionals and students in polymer science, engineering, and industries such as rubbers and plastics will find "Chemistry and Applications of Polyphosphazenes" to be an invaluable text.
(source: Nielsen Book Data)

• I. SYNTHESIS AND REACTIONS OF POLYMERS.
• 1. The Scope of Polymer Chemistry.
• 2. Condensation and Other Step-Type Polymerizations.
• 3. Free-Radical Polymerization.
• 4. Ionic and Coordination Polymerization.
• 5. Photolytic, Radiation, and Electrolytic Polymerization.
• 6. Polmerization of Cyclic Organic Compounds.
• 7. Reactions of Synthetic Polymers.
• 8. Biological Polymers and Their Reactions.
• 9. Inorganic Elements in Polymers. II. THERMODYNAMICS AND KINETICS OF POLYMERIZATION.
• 10. Polymerization and Depolymerization Equilibria.
• 11. Kinetics of Condensation (Step-Growth) Polymerization.
• 12. Kinetics of Free-Radical Polymerization.
• 13. Kinetics of Ionic Polymerization. III. PHYSICAL CHARACTERIZATION OF POLYMERS.
• 14. Determination of Absolute Molecular Weights.
• 15. Secondary Methods for Molecular Weight Determination.
• 16. Thermodynamics of Solutions of High Polymers.
• 17. Morphology, Glass Transitions, and Polymer Crystallinity.
• 18. Conformational Analysis of Polymers.
• 19. X-Ray Diffraction by Polymers. IV. FABRICATION AND TESTING OF POLYMERS.
• 20. Fabrication of Polymers.
• 21. Testing of Polymers. V. MOLECULAR STRUCTURE, PROPERTIES, AND USES.
• 22. General Structure-Property Relationships.
• 23. Electroactive Polymers.
• 24. Biomedical Applications of Synthetic Polymers. VI. APPENDICES. I. Polymer Nomenclature. II. Properties and Uses of Selected Polymers. III. References to Topics not Discussed in this Book. Author Index. Subject Index.
• (source: Nielsen Book Data)

A complete overview of the synthetic, kinetic, structural, and applied aspects of modern polymer chemistry, this text clearly illustrates the relationship between fundamental chemistry and the uses of polymers. Polymer Chemistry, featuring new co-author James Mark, also provides coverage of industrial and medical applications. Many of the study questions give answers or require thoughtful utilization of the text material.
(source: Nielsen Book Data)

• Foreword. Preface. Acknowledgments. 1 INTRODUCTION. What, Exactly, is a Molecular Structure? References. 2 EXPERIMENTAL MOLECULAR STRUCTURES. Electron Diffraction. Microwave Spectroscopy. X-Ray Crystallography. The Phase Problem. Rigid-Body Motion. Molecular Mechanics in Crystallography. Neutron Diffraction. Nuclear Magnetic Resonance Spectra
• 19. Bond Lengths Depend on Method Used to Determine Them. References. 3 MOLECULAR STRUCTURES BY COMPUTATIONAL METHODS. A Brief History of Computers. Computational Methods. Semiempirical Quantum Mechanical Methods. Self-Consistent Field Method. Ab Initio Methods. Density Functional Theory. Molecular Mechanics. References. 4 MOLECULAR MECHANICS OF ALKANES. Potential Energy Surface. Force Constant Matrix. Diagonal Part. Vibrational Spectra. Off-Diagonal Part. Stretch-Bend Effect. Urey-Bradley Force Field. van der Waals Forces. Dr. Miller's Nuclear Explosion. van der Waals Interactions between Nonidentical Atoms. Congested Molecules. Tetracyclododecane. Vibrational Motions of Compressed Hydrogens. Other Very Short H***H Distances. Alkanes Summary. Extension of The Alkane Force Field. Alkenes. Functional Groups in Molecular Mechanics. References. 5 CONJUGATED SYSTEMS. Introduction. Structures of Conjugated Hydrocarbons. in -[3 4,10 ][7]Metacyclophane. Aromatic Compounds. Simple Benzenoid Compounds. Corannulene. C 60 -Fullerene. Aromaticity. Cyclooctatetraene. [10]-[16]Annulenes. [18]Annulene. Triquinacene (Homoaromaticity). Electronic Spectra. Structures of Conjugated Heterocycles. Porphyrins. References. 6 "EFFECTS" IN ORGANIC CHEMISTRY. Electronegativity Effect. Electronegativity Effect on Bond Lengths. Electronegativity Effect on Bond Angles. C-H Bond Length versus Vibrational Frequency. Hyperconjugation. Baker-Nathan Effect. References. 7 MORE "EFFECTS"-NEGATIVE HYPERCONJUGATION. Bohlmann Effect. Anomeric Effect. Dimethoxymethane. Energetic Effects. Structural Effects. Angle Effects. 2-Methoxytetrahydropyran. alpha-Halo Ketone Effect. Molecular Mechanics Model. Energetics. Summary. References. 8 ADDITIONAL STEREOCHEMICAL EFFECTS IN CARBOHYDRATES. Glucose. Gauche Effect. Polyoxyethylene (POE). Delta-Two Effect. Glucose Diastereomers. Cellobiose Analog. External Anomeric Torsional Effect. References. 9 LEWIS BONDS. Hydrogen Bonds. Quantum Mechanical Description of a Hydrogen Bond. Hydrogen Bonding Models in Molecular Mechanics. Hydrogen Fluoride Dimer. Water Dimer. Methanol Dimer. Ethylene Glycol. Other Lewis Bonds. Amine-Carbonyl Interactions. References. 10 CRYSTAL STRUCTURE CALCULATIONS. Crystalline Phase. Anticipation of Unit Cell. A Priori Calculations of Crystal Structures. Molecular Mechanics Applications to Crystals. Comparison of X-Ray Crystal Structure with Calculated Structures. Benzene Crystal. Biphenyl. Ditrityl Ether. More of the [18]Annulene Story. References. 11 HEATS OF FORMATION. Benson's Method. Statistical Mechanics. Heats of Formation of Alkanes from Molecular Mechanics. Tim Clark Story. Thermodynamic Properties of Alkanes. Heats of Formation from Quantum Mechanics: Alkanes. Strain Energy. Ring Strain Energy. Dodecahedrane. Heats of Formation of Unsaturated Hydrocarbons. [18]Annulene, Aromaticity. Fullerene. Heats of Formation of Functionalized Molecules. References. Concluding Remarks. Appendix. Introduction. Jargon. Basis Set Superposition Error. Carbohydrate Conformational Nomenclature. Conformational Search Routine. Driver Routine. Molecular Mechanics Programs. Nuclear Explosion Preventer. Quantum Chemistry Progam Exchange. Ring Counting. Stereographic Projections. References. Index.
• (source: Nielsen Book Data)

Written by a founding father of computational chemistry, Structure and Properties of Organic Molecules provides organic, physical, computational, pharmaceutical/medicinal, and polymer chemists with a strong understanding of the structure and properties of organic molecules by bringing together the computational methods and the experimental methods commonly used for studies of molecular structure. Both a useful text and self-teaching guide, coverage includes experimental structures from electron, neutron, X-ray diffraction, microwave spectroscopy, and computational structures, ab initio, semi-emperitcal molecular orbital, and molecular mechanics calculations.
(source: Nielsen Book Data)

The American Chemical Society Committee on Analytical Reagents is the only organization in the world that sets requirements and develops validated methods for determining the purity of analytical reagents. For the first time, "Reagent Chemicals, 10th Edition" includes general physical properties and analytical uses for all reagent chemicals, nearly 500 chemicals. Thirty-two new reagents and three new classes of standard grade reference materials are introduced in this edition. In addition, the use of Inductively Coupled Plasma Mass Spectrometry (ICP-MS), which is recognized as the most powerful and flexible trace element technique, is now accepted as an analytical method in the tenth edition. Other improvements include a CAS number index, a separate index for standard grade reference materials, updated atomic weights, frequently used mathematical equations, complete assay calculations with titer values, a tutorial on how to read a monograph, and detailed tables of contents introducing each section.
(source: Nielsen Book Data)

• Contents
• 1. Introduction
• 2. Photocatalysis
• 3. Binary semiconductors
• 4. Ternary semiconductors
• 5. Quaternary semiconductors
• 6. Metallization
• 7. Doping
• 8. Sensitization
• 9. Composites
• 10. Immobilization
• 11. Hydrogen generation
• 12. Solar Cells
• 13. Waste water treatment
• 14. Reduction of carbon dioxide
• 15. Artificial photosynthesis
• 16. Medical applications
• 17. Other applications
• 18. Inactivation of microorganisms
• 19. Photoreactors
• 20. Future trends.
• (source: Nielsen Book Data)

Photocatalysis, reactions carried out in the presence of a semiconductor and light, is rapidly becoming one of the most active areas of chemical research, with applications in areas such as electrochemistry, medicine, and environmental chemistry, Photocatalysis: Principles and Applications stresses the development of various types of photocatalytic semiconductors, including binary, ternary, quaternary, and composite, and their modifications by metallization, sensitization, and doping to enhance their photocatalytic activities. In addition to describing the principles and mechanisms of photocatalysis, it also discusses other possible applications of photocatalysis such as use as antifouling agents, controlling air pollution by degrading contaminants present in the environment, self-cleaning of glasses and tiles in the presence of light/artificial light, green composites, wastewater treatment, hydrogen generation, and inactivation of microorganisms. The book also describes medical applications and summarizes efforts in the field of photosplitting of water as a newer energy source and photoreduction of carbon dioxide for providing synthetic fuels and also a step towards mimicking photosynthesis. * Introduces the basic principle of photocatalysis. * Provides an overview of the types of semiconductors, their immobilization, and modifications to make them more active. * Gives possible applications of photocatalysis in wastewater treatment and strategy to combat against different kinds of pollutions like water, air, and soil. * Summarizes efforts in the field of photosplitting of water as a newer energy source and photoreduction of carbon dioxide for providing synthetic fuels and as a step towards mimicking photosynthesis. * Discusses inactivation of different kinds of microorganisms. * Covers medical applications. Features * Introduces the basic principle of photocatalysis. * Provides an overview of the types of semiconductors, their immobilization, and modifications to make them more active. * Gives possible applications of photocatalysis in wastewater treatment and strategy to combat against different kinds of pollutions like water, air, and soil. * Summarizes efforts in the field of photosplitting of water as a newer energy source and photoreduction of carbon dioxide for providing synthetic fuels and as a step towards mimicking photosynthesis. * Discusses inactivation of different kinds of microorganisms. * Covers medical applications.
(source: Nielsen Book Data)

• Partial table of contents: Adrenosterone. Adriamycine. Aflatoxines. Ajmaline. Aldosterone. B-Amyrine. Anguidine. Basketene. Benzene Dimer. Benzene Oxides. Benzvalene. Bicyclo [8.8.8]hexacosane, out-in, in-in. Biotin. Carpetimycin A. Catenane. Cecropia Juvenile Hormone. Cephalotaxene. Chaenorhine. Damsin. Delta Acid. Diamond Structures. Dihydromevinoline, Compactin. Dihydroperiphyllene. Elaiomycin. Elaiophylin. Epiandrosterone. Eriolanin. Erythromycin. Estrone. Fenestrane. Friedelin. Frullanolide. Garryine. Geissoschizoline. Gibberilic Acid. Helicenes. Hexaazabenzene. Histrionicotoxin. Hooplane. Iceane. Insulin. Iridomyrmecin. Iso-retronecanol. Kekulene. Kopsane. Lasalocid A. Leucotrienes. Lincosamine. Lipoic Acid. Marasmic Acid. Mavacurine. Maysine. Methelenomycin. Methynolide. Methmycin. Methynolide. Nenitzescu Hydrocarbon. Nonactin. Octalene. [5]Paracyclophane. Pentalene Dianion. Pentaprismane. Quinghaosu (Artemisinin). Quadrone. Quassin. Quinine. Reserpine. Retigeranic Acid. Rifamycine S. Sexipyridine. Showdomycin. Tetracyclines. Tetrahedrane, Tetra-t-Butyl. Thromboxane
• B2. Vernelopin. Vermiculene. Verrucarol. Vinblastin, Vincristine. Vitamin A. Vitamin
• B12. Zoanthocanthin. Index.
• (source: Nielsen Book Data)

• Part I. Isotropic Continua: 1. Introductory material
• 2. Elasticity
• 3. Theory of straight dislocations
• 4. Theory of curved dislocations
• 5. Applications to dislocation interactions
• 6. Applications to self energies
• 7. Dislocations at high velocities
• Part II. Effects of Crystal Structure: 8. The influence of lattice periodicity
• 9. Slip systems of perfect dislocations
• 10. Partial dislocations in FCC metals
• 11. Partial dislocations in other structures
• 12. Dislocations in ionic crystals
• 13. Dislocations in anisotropic elastic media
• Part III. Interactions with Point Defects: 14. Equilibrium defect concentrations
• 15. Diffusive glide and climb processes
• 16. Glide of jogged dislocations
• 17. Dislocation motion in vacancy supersaturations
• 18. Effects of solute atoms on dislocation motion
• Part IV. Groups of Dislocations: 19. Grain boundaries and interfaces
• 20. Dislocation sources
• 21. Dislocation pileups and cracks
• 22. Dislocation intersections and barriers
• 23. Deformation twinning.
• (source: Nielsen Book Data)

Theory of Dislocations provides unparalleled coverage of the fundamentals of dislocation theory, with applications to specific metal and ionic crystals. Rather than citing final results, step-by-step developments are provided to offer an in-depth understanding of the topic. The text provides the solid theoretical foundation for researchers to develop modeling and computational approaches to discrete dislocation plasticity, yet it covers important experimental observations related to the effects of crystal structure, temperature, nucleation mechanisms, and specific systems. This new edition incorporates significant advances in theory, experimental observations of dislocations, and new findings from first principles and atomistic treatments of dislocations. Also included are new discussions on thin films, deformation in nanostructured systems, and connection to crystal plasticity and strain gradient continuum formulations. Several new computer programs and worked problems allow the reader to understand, visualize, and implement dislocation theory concepts.
(source: Nielsen Book Data)

This book should be of interest to analytical chemists, industrial chemists, chemical research and development personnel and chemistry laboratory technicians as well as students.
(source: Nielsen Book Data)

• Aims and Scope What Does This Book Offer? Chapter Descriptions Synthesis Plan Database How to Use Synthesis Database Compilation General Comments on Organic Chemistry and Green Chemistry Getting Our House in Order Research Trends in Organic Synthesis Research Trends in Green Chemistry Trends Green Chemistry Trends in Industry Problems with Literature Reporting of Synthesis Plans Introduction Missing Information in Plans Mistakes in Reported Yields and Amounts of Materials Used Mismatches in Reported Reaction Yields Tactics to Artificially Amplify Reaction Performance Reporting of Classical Resolutions Exaggerated Claims of Efficiency Good "Greening" Progression But Little Detail to Substantiate Claim "Readily Available Starting Materials" Biotransformations Not Revealing Reaction Yields in Usual Way Papers Describing Reactions Using Microwave Irradiation Reviewing of Scientific Papers Patents Problems and Challenges in Synthesis and Green Chemistry Philosophy and Practice of Chemistry Education Chemistry Literature Reaction Performance Improvements Synthesis Performance Metrics Reaction Mechanism Overview of Green Metrics Advantages of Using Green Metrics Material Efficiency Metrics and Visuals Strategy Efficiency Metrics and Visuals Hypsicity (Oxidation Level) Analysis Instructions on Using PENTAGON, LINEAR, and CONVERGENT Spreadsheets Mathematical Derivations and Analysis Complete Worked Out Examples Optimization Introduction Worked-Out Radial Pentagon Examples Radial Hexagon Analysis Connectivity Analysis Probability Analysis An Eight-Component Coupling References Named Organic Reaction Database Categorization of Named C-C Coupling/Addition/Cyclization Reactions Categorization of Named Condensation Reactions Categorization of Named Elimination/Fragmentation Reactions Categorization of Multicomponent Reactions Categorization of Named Non-C-C Coupling/Addition/Cyclization Reactions Categorization of Named Oxidation Reactions (with Respect to Substrate of Interest) Categorization of Named Rearrangement Reactions Categorization of Named Reduction Reactions (with Respect to Substrate of Interest) Categorization of Named Sequences Categorization of Named Substitution Reactions Summary of Trends in Named Organic Reaction Database Example Transformations Illustrating Sacrificial Reagents Single-Step Reactions Two-Step Reactions Sacrificial Reactions from Synthesis Database References Synthesis Strategies Brainstorming Exercises Direct Syntheses Indirect Syntheses Choice of Starting Materials for Synthesis Comparison of Total Synthesis versus Semisynthesis Bio-Inspired Strategies Chemoselectivity versus Classical Resolution Comparison Mismatch between Strategy and Waste Production Route Selection and Reaction Networks Scheduling What Can Go Wrong with Computer-Assisted Synthesis Software Ring Construction Strategies Ring Construction Strategies in Synthesis Database. Ring Contractions in Named Organic Reaction Database. Ring Expansions in Named Organic Reaction Database Bicyclic Formation Reactions in Named Organic Reaction Database Sacrificial Rings Use of the Furan Ring Wender [x + y + z] Ring Construction Strategies Spectacular Ring Construction Strategies Proposal for a Computer-Searchable Ring Construction Database Example Highlights from Database Which Plan to Choose for Scale-Up?. Sparse Target Bond Making Profiles Recycling Options Improvement in Waste Reduction Spectacular Examples of Synergy between Strategy and Material Efficiency Metrics Microchannel and Flow Technique Strategies Ring Construction Novelty Wrong Starting Materials Used Plan with No Target Bonds Made Old Reactions Using One of 12 Principles of Green Chemistry Telescoping Steps Extreme Convergence in Plans Use of a Hub Common Intermediate Compromise between Strategy and Material Efficiencies Inclusion of Syntheses of Catalysts and Ligands for Complete Analysis Synthesis Plans Tracing Back to Common Starting Materials for Fairest Comparisons Most Challenging Molecule to Synthesize: Colchicine Target Compound Where Fundamental Named Organic Reactions Were Discovered Contrast between Classical and Modern Chemical Routes Resolution with Lipase Summary of Overall Trends in Synthesis Database Overall Atom Economy Trends Overall Yield Trends Kernel Overall Reaction Mass Efficiency Trends Degrees of Convergence and Asymmetry Trends Target Bond Forming Profile Parameters Sacrificial Reagents and Sacrificial Reaction Trends Hypsicity Trends Compounds with Multiple Plans Appendix A Appendix B Index.
• (source: Nielsen Book Data)

The Algebra of Organic Synthesis combines the aims, philosophies, and efforts involved in organic synthesis, reaction optimization, and green chemistry with techniques for determining quantitatively just how "green" synthesis plans are. It provides the first complete quantitative description of synthesis strategy analysis in the context of green chemistry and reaction optimization. Providing what is perhaps the first complete description of synthesis strategy analysis, this book: * Explores quantitative material efficiency for synthesizing molecules, including 1,000+ worked out synthesis plans to important target molecules * Explains, in simple language, the most useful ideas in graph theory that have direct application in organic synthesis * Reinforces the value of simple mathematical analysis in organic synthesis to help any synthetics or process chemist understand presented ideas and apply them to their own work * Illustrates concepts with example target plans to classical targets that are considered milestones in synthetic chemistry, from pharmaceuticals, industrial commodity chemicals, dyestuffs, agrichemicals, flavorings, natural products, and molecules of theoretical interest The accompanying CD-ROM includes a reproduction of the tables in the book, with direct electronic links to files for all plans. Files contain a list of references for each plan, including secondary references for the synthesis of starting materials if applicable. Ancillary materials also include a complete synthesis scheme with fully balanced chemical equations, a synthesis tree, a summary of green metrics parameters, a target bond map and list of reagents that end up in the target molecule, and a series of graphs that offer a visual depiction of the plan performance.
(source: Nielsen Book Data)

• Principles of laser operation
• laser sources
• laser instrumentation in chemistry
• chemical spectroscopy with lasers
• laser-induced chemistry. Appendix: Listing of output wavelengths from commercial lasers. Directory of acronyms and abbreviations. Answers to numerical problems.
• (source: Nielsen Book Data)

Laser application in chemistry and related fields is an area growing at rapid pace in line with developments in laser technology. The fields of application range from fundamental chemical research to sophisticated analytical methods in chemical and biotechnological industry and in environmental chemistry. This text demonstrates the breadth of applications of lasers in chemistry, with particular reference to analytical and research applications. It presents the subject matter at a level suitable for the general chemist, the novice and the practising specialists.
(source: Nielsen Book Data)

• 1. Resonance energy transfer in proteins
• introduction
• some basic considerations
• a short history of FRET determinations
• the components of the Foorster equation
• quantum yield
• determining spectral overlap
• steady state or time-resolved measurements?
• resonance energy transfer using intrinsic amino acids
• homotransfer between intrinsic probes
• heterotransfer
• the range of distances determined by resonance energy transfer
• precise location of resonance energy transfer probes
• properties of probes
• labeling specific residues in proteins
• resonance energy transfer experiments using lanthanide ions
• measurements in radially symmetrical systems
• comparison with crystallographic distances
• using resonance energy transfer to constrain molecular models
• resonance energy transfer with single fluorophores: new wave experiments
• intramolecular energy transfer in proteins bound to membranes
• green fluorescent protein
• resonance energy transfer and biosensors: a new and promising technique
• shortcomings
• the future of FRET
• summary
• dedication
• acknowledgements
• references. 2. Unified theory and radiative and raditionless energy transfer
• introduction
• background
• the basis of the unified theory
• spectral features
• refraction and dissipation
• dynamics of energy transfer between a pair of molecules in a dielectric medium
• conclusion
• appendix A: Heitler-MA method for analysis of the transition operator
• Appendix B: modified approach to the transition operator
• references. 3. Dynamics of radiative transport
• introduction
• overview of atomic and molecular radiative transport
• the Holstein-Biberman equation
• multiple scattering representation
• stochastic approach
• combined radiative and nonradiative transport
• conclusion
• appendix A: probablitity of emission of a photon between t + dt for an nth generation molecule
• appendix B: depolarization factor for radiative transferaccording to classical electrodynamics
• references. 4. Orientational aspects in pair energy transfer
• introduction
• Kappa-squared and probability, Kappa-squared and anisotropy
• notes on the effects of order and motion
• acknowledgements
• references. 5. Polarization in molecular complexes with incoherent energy transfer
• introduction
• interaction of light with single molecules or chromophores
• bichromophore molecular complexes
• trichromophore complexes
• multichromophore complexes with C3 symmetry
• conclusion
• appendix A
• appendix B
• appendix C
• appendix D
• references. 6. Theory of coupling in multichromophoric systems
• introduction
• reactant and product states: LMO model
• the origin of coupling matrix elements
• paradigmatic results
• coulombic coupling
• superexchange
• interpretation of steady state spectra
• calculation of couplings
• acknowledgements
• references. 7. Exciton annihilation in molecular aggregates
• introduction
• theory
• applications
• discussion
• acknowledgements
• references. 8. Energy transfer and localization: applications to photosynthetic systems
• introduction
• optical properties of dimers and aggregates
• energy and localization in antenna complexes and reaction centers
• acknowledgements
• references. 9.Excitation energy transfer in photosynthesis
• introduction
• the structure of light-harvesting complexes
• the mechanism of energy transfer and trapping in photosynthesis
• dynamics of excitation energy transfer
• conclusions
• acknowledgements
• references. 10. The Fenna-Matthews-Olson protein: a strongly coupled photosynthetic antenna
• introduction
• steady state spectroscopy
• FMO exciton simulations
• FMO primary processes
• epilog and future prospects
• acknowledgements
• references. 11. Use of a Monte carlo method in the problem of energy migration in molecular complexes
• introduction
• an illustration of Monte Carlo calculations in the problem of fluorescence decay
• energy transfer in CME: major algorithm
• applications of monte Carlo simulations
• conclusion
• acknowledgements
• references. Index.
• (source: Nielsen Book Data)

Resonance Energy Transfer The resonance transfer of energy between molecules, or between sites within a large molecule, plays a central role in many areas of modern chemistry and physics. In biophysics, for example, this process defines the migration of excitation energy within photosynthetic systems (commonly the Frster mechanism). Another important area is in crystals, laser and other laser materials. Resonance Energy Transfer contains a large amount of cutting-edge research which has never before appeared in book form. It is the first comprehensive modern survey of the field, offering a broad, yet detailed view of the mechanisms of energy transfer. The broad range of applications of fluorescence and fluorescence energy transfer to studies in molecular biology and biotechnology ensures that resonance energy transfer will be a vital component of the new science and technology of the next millenium. This book is written for those working with materials, both experimentally and theoretically, as well as for biophysicists and biochemists interested in studying protein structure and dynamics. ISBN 0 471 987328 (Cloth) Foreword supplied by Professor Graham Fleming FRS, University of California, Berkeley, USA. Cover shows the Peripheral Light Harvesting Complex (LH2) of Rps.acidophila kindly supplied by Dr. Stephen M. Prince, University of Glasgow, UK.
(source: Nielsen Book Data)

Alkaloids - Secrets of Life: Alkaloid Chemistry, Biological Significance, Applications and Ecological Role, Second Edition provides knowledge on structural typology, biosynthesis and metabolism in relation to recent research work on alkaloids, considering an organic chemistry approach to alkaloids using biological and ecological explanation. The book approaches several questions and unresearched areas that persist in this field of research. It provides a beneficial text for academics, professionals or anyone who is interested in the fascinating subject of alkaloids. Each chapter features an abstract. Appendices, a listing of alkaloids, and plants containing alkaloids are all included, as are basic protocols of alkaloid analysis. * Presents the ecological role of alkaloids in nature and ecosystems interdisciplinary* Examines alkaloids from chemistry, biology and ecology viewpoints* A single handy reference volume comprehensively reviews the origin of alkaloids and their biological uses* Over 80% new information, including new chapters on the ecological role of alkaloids in nature and ecosystems and extraction of alkaloids.
(source: Nielsen Book Data)

• Pericyclic reactions: general features
• classification
• analysis
• significance. Electrocyclic transformations: mechanism
• thermal electrocyclizations
• photochemical electrocyclizations
• electrocyclizations of radicals and radical ions
• metal catalysis. Orbital symmetry conservation: basic concepts
• applications
• limitations. Frontier orbitals approach
• basic concepts
• applications
• generalized selection rules. M/bius-Hnckel approach: basic concepts
• applications
• summary. Theoretical and computational approach: study of reaction paths
• stereoselectivity in electrocyclic reactions. Appendix A Molecular orbital theory: basic concepts of quantum mechanics
• difference between MO and VB theories
• mathematical formulation of MO theory
• Hnckel molecular orbital method. Appendix B Symmetry classification of molecules: symmetry elements
• point groups.
• (source: Nielsen Book Data)

This text on the fundamentals to research on electrocyclic reactions includes topics on: pericyclic reactions; electrocyclic transformations; orbital symmetry conservation; frontier orbitals approach; and M/bius-Hnckel approach.
(source: Nielsen Book Data)

• Introduction to Structure and Models of Bonding
• Strain and Stability
• The Thermodynamics of Solutions and Noncovalent Binding Forces
• Molecular Recognition and Supramolecular Chemistry
• Acid-Base Chemistry
• Stereochemistry
• Energy Surfaces and Kinetic Analyses
• Experiments Related to Thermodynamics and Kinetics
• Catalysis
• Organic Reaction Mechanisms Part 1: Reactions Involving Additions and/or Eliminations
• Organic Reaction Mechanisms Part II: Substitutions at Aliphatic Centers and Thermal Isomerizations/Rearrangements
• Organotransition Metal Reaction Mechanisms and Catalysis
• Organic Materials Chemistry
• Advanced Concepts in Electronic Structure Theory
• Thermal Pericyclic Reactions
• Photochemistry
• Electronic Organic Materials.
• (source: Nielsen Book Data)

This modern textbook makes explicit the many connections between physical organic chemistry and critical fields such as organometallic chemistrry, materials chemistry, bioorganic chemistry, and biochemistry. In the latter part of the twentieth century, the field of physical organic chemistry went through dramatic changes, with an increased emphasis on noncovalent interactions and their roles in molecular recognition, supramolecular chemistry, and biology; the development of new materials with novel structural features; and the use of computational methods. Contemporary chemists must be just as familiar with these newer fields as with the more established classical topics. Modern Physical Organic Chemistry is intended to bridge that gap. In addition to covering thoroughly the core areas of physical organic chemistry - structure and mechanism - the book will escort the practitioner of organic chemistry into a field that has been thoroughly updated. The foundations and applicabilities of modern computational methods are also developed.
(source: Nielsen Book Data)

• Individual entries with information on the safe disposal and handling of spills of more than 300 compounds.
• (source: Nielsen Book Data)

A perennial bestseller, "Hazardous Laboratory Chemicals Disposal Guide, Third Edition" includes individual entries for over 300 compounds. The extensive list of references has been updated and includes entries for 15 pesticides commonly used in greenhouses. Emphasis is placed on disposal methods that turn hazardous waste material into non-toxic products. These methods fall into several categories, including acid/base neutralization, oxidation or reduction, and precipitation of toxic ions as insoluble solids. The text also provides data on hazardous reactions of chemicals, assisting laboratory managers in developing a plan of action for emergencies such as the spill of any of the chemicals listed.
(source: Nielsen Book Data)

• 1. Introduction
• 2. Reaction rate laws
• 3. Experimental methods
• 4. Rate constants and reaction orders
• 5. Collisions and molecular dynamics
• 6. Reactivity in thermalized systems
• 7. Structure-Reactivity Relationships
• 8. Unimolecular Reactions
• 9. Reaction in solution
• 10. Reactions in surfaces
• 11. Nucleophilic substitution reactions
• 12. Chain reactions
• 13. Acid-base catalysis and proton-transfer reactions
• 14. Enzyme catalysis
• 15. Transitions between electronic states
• 16. Electron transfers
• 17. Fractals, chaos and oscillatory reactions.
• (source: Nielsen Book Data)

"Chemical Kinetics" bridges the gap between beginner and specialist with a path that leads the reader from the phenomenological approach to the rates of chemical reactions to the state-of-the-art calculation of the rate constants of the most prevalent reactions: atom transfers, catalysis, proton transfers, substitution reactions, energy transfers and electron transfers. For the beginner, it provides the basics: the simplest concepts, the fundamental experiments, and the underlying theories. For the specialist, it shows where sophisticated experimental and theoretical methods combine to offer a panorama of time-dependent molecular phenomena connected by a new rational. "Chemical Kinetics" goes far beyond the qualitative description: with the guidance of theory, the path becomes a reaction path that can actually be inspected and calculated. But "Chemical Kinetics" is more about structure and reactivity than numbers and calculations. A great emphasis in the clarity of the concepts is achieved by illustrating all the theories and mechanisms with recent examples, some of them described with sufficient detail and simplicity to be used in general chemistry and lab courses. It looks at atoms and molecules, and how molecular structures change with time. It provides practical examples and detailed theoretical calculations. It is of special interest to industrial chemistry and biochemistry.
(source: Nielsen Book Data)

• Preface.Acknowledgments.Glossary
• .1. Theory of Molecular Vibrations. The Origin of Infrared and Raman Spectra.1.1 Electronic, Vibrational, Rotational and Translational Energy.1.2 Separation of Nuclear and Electronic Motions.1.3 Vibrations in Polyatomic Molecules.1.4 Equilibrium Properties. Dipole Moment and Polarizability.1.5 Fundamental Vibrational Transitions in the Infrared and Raman Regions.1.6 Symmetry of Normal Modes and Vibrational States.1.7 Selection Rules.1.8 The Example of ab initio Computation of the Raman and Infrared Spectra.1.9 Vibrational Intensities.1.10 Definition of Cross-Section.1.11 The Units of Energy and Force Constants.References
• .2. The Interaction of Light with Nanoscopic Metal Particles and Molecules on Smooth Reflecting Surfaces.2.1 Electric Permittivity and Refractive Index.2.2 Propagation of Electromagnetic Waves and the Optical Properties of Materials.2.3 Scattering and Absorption by Nanoscopic Particles.2.4 Reflection-Absorption Infrared Spectroscopy on Smooth Metal Surfaces.References
• .3. Surface-Enhanced Raman Scattering (SERS).3.1 Electromagnetic Enhancement Mechanism.References
• .4. Chemical Effects and the SERS Spectrum.4.1 Physical and Chemical Adsorption.4.2 SERS/SERRS of Physically Adsorbed Molecules.4.3 SERS of Chemically Adsorbed Molecules without Electronic Resonance Excitation.4.4 SERS of Chemically Adsorbed Molecules with Charge Transfer Excitation.4.5 Metal-Molecule or Molecule-Metal Charge Transfer.4.6 SERRS from a Surface Complex.References
• .5. Is SERS Molecule Specific?References
• .6. SERS/SERRS, the Analytical Tool.6.1 Average SERS on Metal Colloids. Preparation and Properties.6.2 Metal Colloids. The Background SERS.6.3 Metal Colloids. Maximizing the Average SERS in Solution.6.4 Average SERS on Metal Island Films.6.5 Average SERS on Rough Electrodes.6.6 Ultrasensitive SERS Analysis and Single Molecule Detection.6.7 Uniqueness of Ultrasensitive Chemical Analysis. The Moving Target.6.8 Applications and Outlook.References
• .7. Surface-Enhanced Infrared Spectroscopy.7.1 Overview.7.2 Theoretical Models for SEIRA.7.3 SEIRA-Active Substrates.7.4 Interpretation of the Observed SEIRA Spectra.7.5 Applications of SEIRA.References.Index.
• (source: Nielsen Book Data)

Surface Enhanced Vibrational Spectroscopy (SEVS) has reached maturity as an analytical technique, but until now there has been no single work that describes the theory and experiments of SEVS. This book combines the two important techniques of surface--enhanced Raman scattering (SERS) and surface--enhanced infrared (SEIR) into one text that serves as the definitive resource on SEVS. Discusses both the theory and the applications of SEVS and provides an up--to--date study of the state of the art Offers interpretations of SEVS spectra for practicing analysts Discusses interpretation of SEVS spectra, which can often be very different to the non--enhanced spectrum -- aids the practicing analyst.
(source: Nielsen Book Data)

• Introduction
• Atmospheric Pressure Ionization Techniques - Electrospray Ionization and Atmospheric Pressure Chemical Ionization
• Electron Impact and Chemical Ionization
• Fast Atom/Ion Bombardment Ionization, Continuous Flow Fast Atom/Ion Bombardment Ionization
• Field Desorption and Field Ionization
• Thermospray Ionization
• Matrix Assisted Laser Desorption Ionization
• Appendices
• Subject Index.
• (source: Nielsen Book Data)

Ionization Methods in Organic Mass Spectrometry is a basic practical guide for scientists of all disciplines who wish to analyse samples by organic mass spectrometry. Concentrating on instrumental operation, this book gives step-by-step instructions on how to set up, and how to achieve the best results, using a range of ionization methods, including atmospheric pressure chemical ionization, electrospray ionization and matrix assisted laser desorption ionization. Ionization Methods in Organic Mass Spectrometry will enable a beginner, or practitioner with limited experience, to choose the most appropriate ionization technique in application areas such as biomolecules, drugs and metabolites, pesticides, polymers and many other organic compounds. It will be a valuable practical guide for technicians, graduates, students or researchers - or indeed anyone new to practical organic mass spectrometry.
(source: Nielsen Book Data)

This book is aimed at researchers in the field of inorganic reaction mechanisms. The chemical kinetics portion of the book would be widely applicable in both organic and inorganic chemistry. A third of the book would appeal to graduate students of any chemical subject, such as chemical engineering, pharmaceutical chemistry, and some medical sciences. The remainder of the book is devoted to inorganic reaction mechanisms and will be of interest to researchers. Compounds which contain metals are of interest not only to inorganic chemists, but to organic chemists and biochemists as well.
(source: Nielsen Book Data)

• Preface
• Introduction
• The System of Parameters for Adiabatic Molecular Model in the Theory of Vibronic Spectra
• Calculations of Stationary Vibronic Spectra with the Parametric Method
• Modeling Time-Resolved Vibronic Spectra
• Simulations of Dynamical Spectra and Inter-Isomer Transitions
• Nonradiative Transitions in Gases under Optical Excitation
• Conclusions
• References
• Index.
• (source: Nielsen Book Data)

This book discusses semi-empirical approaches and parametric methods developed for modelling molecular vibronic spectra. These methods, together with databases of molecular fragments, have proved efficient and flexible for solving various problems ranging from detailed interpretation of conventional vibronic spectra and calculation of radiative transition probabilities to direct simulations of dynamical (time-resolved) spectra and spectrochemical analysis of individual substances and mixtures. A number of specific examples and applications presented in this book show the potential of the semiempirical approach for predictive calculations of spectra and solution of inverse spectral problems. It is noteworthy that these advances provide computational insights into developing theories of photoinduced isomer transformations and non-radiative transitions in polyatomic molecules and molecular ensembles, theory of new methods for standardless quantitative spectral analysis.
(source: Nielsen Book Data)

• Introduction.- History of organometallic chemistry.- PART ISTRUCTURES OF THE TRANSITION-METAL COMPLEXESMonometallic transition-metal complexes.- Bimetallic transition-metal complexes and clusters.- PART IITHE STOICHIOMETRIC REACTIONS OF TRANSITION-METAL COMPLEXESRedox reactions, oxidative addition and s--bond metathesis.- Reactions of nucleophiles and electrophiles with complexes.- Ligand substitution reactions.- Insertion and extrusion reactions.- PART IIITHE MAIN FAMILIES OF ORGANOMETALLIC COMPLEXESMetal carbonyls and complexes of other monohapto L ligands.-Metal-alkyl and -hydride complexes and other complexes of monohapto X ligands.- Metal-carbene and -carbyne complexes and multiple bonds with transition metals.-p complexes of mono- and polyenes and enyls.- Ionic and polar metal-carbon bonds: alkali and rare-earth complexes Metallocenes and sandwich complexes.- Covalent chemistry of the organoelements of frontier (11, 12) and main (13-16) groups.- PART IVCATALYSISHydrogenation and hydroelementation of alkenes.-Transformations of alkenes and alkynes.- Oxidation of olefins.-C-H activation and functionalization of alkanes and arenes.-Carbonylation and carboxylation reactions.-Bio-organometallic chemistry: enzymatic catalysis.-Heterogeneous catalysis.-PART VAPPLICATIONS IN ORGANIC SYNTHESISOrganometallic complexes in organic synthesis Examples of applications.-Answers to exercises.
• (source: Nielsen Book Data)

This volume is devoted to the basic and advanced aspects of organometallic chemistry of all metals and catalysis. History, concepts including structures of mono- and polymetallic complexes, molecular orbitals, reactivity, implications in biology and applications to organic synthesis and catalysis are treated. The catalysis section includes the challenging activation and functionalization of the main classes of hydrocarbons and the industrially crucial heterogeneous catalysis. Summaries and exercises are proposed at the end of each chapter, including corrections of these exercises at the end of the book. 500 selected references complement this textbook for further reading. This book is meant for beginners, undergraduate and graduate students, engineers, researchers and molecular scientists from academy and industry.
(source: Nielsen Book Data)

• Preface
• Introduction
• 1. Simple substances
• 2. Fuels, fats and soaps
• 3. Synthetic and natural polymers
• 4. Taste, smell, and pain
• 5. Sight and colour
• 6. The light and the dark
• 7. Life.
• (source: Nielsen Book Data)

This is a brand new edition of the book that was called 'the most beautiful chemistry book ever written'. In it, we see the molecules responsible for the experiences of our everyday life - including fabrics, drugs, plastics, explosives, detergents, fragrances, tastes, and sex. With engaging prose Peter Atkins gives a non-technical account of an incredible range of aspects of the world around us, showing unexpected connections, and giving an insight into how this amazing world can be understood in terms of the atoms and molecules from which it is built. The new edition has dozens of new molecules, a completely new graphical presentation, and an even more accessible and enthralling account of the molecules themselves.
(source: Nielsen Book Data)

• PART 1: THERMODYNAMICS
• 1. The properties of gases
• 2. The First Law
• 3. The Second and Third Laws
• 4. Physical transformations of pure substances
• 5. Simple mixtures
• 6. Chemical equilibrium
• PART 2: STRUCTURE
• 7. Introduction to quantum theory
• 8. The quantum theory of motion
• 9. Atomic structure and spectra
• 10. Molecular structure
• 11. Molecular symmetry
• 12. Rotational and vibrational spectra
• 13. Electronic transitions
• 14. Magnetic resonance
• 15. Statistical thermodynamics
• 16. Molecular interactions
• 17. Macromolecules and self-assembly
• 18. Solids
• PART 3: CHANGE
• 19. Molecular motion
• 20. Chemical kinetics
• 21. Reaction dynamics
• 22. Processes on surfaces.
• (source: Nielsen Book Data)

The exceptional quality of previous editions has been built upon to make the tenth edition of Atkins' Physical Chemistry even more closely suited to the needs of both lecturers and students. Material within chapters has been radically reorganised into discrete topics, to give the text an inviting modular feel. This restructuring increases the digestibility of the text for students, while making it more flexible for lecturers to teach from. The extensive learning support provided throughout the book now includes new checklists of key concepts at the end of each topic, to reinforce the main take-home messages in each section. The mathematics support for students has also been significantly expanded, with the addition of new Chemist's toolkit boxes, which provide useful reminders of essential mathematical concepts and techniques. The coupling of the broad coverage of the subject with a structure and use of pedagogy that is even more innovative will ensure Atkins' Physical Chemistry remains the textbook of choice for studying physical chemistry. Online Resource Centre The Online Resource Centre to accompany Atkins' Physical Chemistry features: For registered adopters of the book: * Figures and tables from the book, in ready to download format * Tables of editable key equations * Instructor's Solutions Manual For students: * Web links to a range of additional physical chemistry resources on the internet * Group theory tables, available for downloading * Living graphs * Molecular modelling problems * Impact sections linked to via QR codes in the text.
(source: Nielsen Book Data)

• PART 1: THERMODYNAMICS
• PART 2: STRUCTURE
• PART 3: CHANGE.
• (source: Nielsen Book Data)

The exceptional quality of previous editions has been built upon to make the eleventh edition of Atkins' Physical Chemistry even more closely suited to the needs of both lecturers and students. Significant re-working of the text design makes this edition more readable for students, increasing the digestibility of the text whilst also forming a clean and effective mode of delivering the material which is more flexible for instructors to teach from. The expanded and redistributed maths support includes new 'Chemist's toolkits' which provide students with succinct reminders of mathematical concepts and techniques and the extensive learning support provided throughout the book includes new checklists of key concepts at the end of each topic, to reinforce the main take-home messages in each section. The coupling of the broad coverage of the subject with a structure and use of pedagogy that is even more innovative will ensure Atkins' Physical Chemistry remains the textbook of choice for studying physical chemistry. Online Resource Centre The Online Resource Centre to accompany Atkins' Physical Chemistry features: For registered adopters of the book: * Figures and tables from the book, in ready to download format * Tables of editable key equations * Instructor's Solutions Manual For students: * Web links to a range of additional physical chemistry resources on the internet * Group theory tables, available for downloading * Living graphs * Molecular modelling problems * Impact sections expanding on the 'Further Information' sections.
(source: Nielsen Book Data)

• Fundamentals Introduction And Orientation A Matter And Energy B Elements And Atoms C Compounds D Nomenclature E Moles And Molar Masses F The Determination Of Composition G Mixtures And Solutions H Chemical Equations I Precipitation Reactions J Acids And Bases K Redox Reactions L Reaction Stoichiometry M Limiting Reactants Focus
• 1: Atoms 1A Investigating Atoms 1B Quantum Theory 1C Wavefunctions And Energy Levels 1D The Hydrogen Atom 1E Many-Electron Atoms 1F Periodicity Focus
• 2: Molecules 2A Ionic Bonding 2B Covalent Bonding 2C Beyond The Octet Rule 2D The Properties Of Bonds 2E The VSEPR Model 2F Valence-Bond Theory 2G Molecular Orbital Theory Focus
• 3: Bulk Matter 3A The Nature Of Gases 3B The Gas Laws 3C Gases In Mixtures And Reactions 3D Molecular Motion 3E Real Gases 3F Intermolecular Forces 3G Liquids 3H Solids 3I Inorganic Materials 3J Materials For New Technologies Interlude Ceramics And Glasses Focus
• 4: Thermodynamics 4A Work And Heat 4B Internal Energy 4C Enthalpy 4D Thermochemistry 4E Contributions To Enthalpy 4F Entropy 4G The Molecular Enterpretation Of Entropy 4H Absolute Entropies 4I Global Changes In Entropy 4J Gibbs Free Energy Interlude Free Energy And Life Focus
• 5: Equilibrium 5A Vapor Pressure 5B Phase Diagrams Of One-Component Systems 5C Phase Equilibria In Two-Component Systems 5D Solubility 5E Molality 5F Colligative Properties 5G Chemical Equilibrium 5H Alternative Forms Of The Equilibrium Constant 5I Equilibrium Calculations 5J The Response Of Equilibria To Changes In Conditions Interlude Homeostasis Focus
• 6: Reactions 6A The Nature Of Acids And Bases 6B The Ph Scale 6C Weak Acids And Bases 6D The Ph Of Aqueous Solutions 6E Polyprotic Acids And Bases 6F Autoprotolysis And Ph 6G Buffers 6H Acid-Base Titrations 6I Solubility Equilibria 6J Precipitation 6K Representing Redox Reactions 6L Galvanic Cells 6M Standard Potentials 6N Applications Of Standard Potentials 6O Electrolysis Interlude Practical Cells Focus
• 7: Kinetics 7A Reaction Rates 7B Integrated Rate Laws 7C Reaction Mechanisms 7D Models Of Reactions 7E Catalysis Focus
• 8: Main-Group Elements 8A Periodic Trends 8B Hydrogen 8C Group
• 1: The Alkali Metals 8D Group
• 2: The Alkaline Earth Metals 8E Group
• 13: The Boron Family 8F Group
• 14: The Carbon Family 8G Group
• 15: The Nitrogen Family 8H Group
• 16: The Oxygen Family 8I Group
• 17: The Halogens 8J Group
• 18: The Noble Gases Focus
• 9: The D-Block 9A Periodic Trends Of The D-Block Elements 9B Selected D-Block Elements: A Survey 9C Coordination Compounds 9D The Electronic Structure Of D-Metal Complexes Focus
• 10: Nuclear Chemistry 10A Nuclear Decay 10B Radioactivity 10C Nuclear Energy Focus
• 11: Organic Chemistry 11A Structures Of Aliphatic Hydrocarbons 11B Reactions Of Aliphatic Hydrocarbons 11C Aromatic Compounds 11D Common Functional Groups 11E Polymers And Biological Macromolecules Interlude Impact On Technology: Fuels Major Techniques (Online Only) 1 Infrared And Microwave Spectroscopy 2 Ultraviolet And Visible Spectroscopy 3 X-Ray Diffraction 4 Chromatography 5 Mass Spectrometry 6 Nuclear Magnetic Resonance 7 Computation.
• (source: Nielsen Book Data)

Written for calculus-inclusive general chemistry courses, "Chemical Principles "helps students develop chemical insight by showing the connections between fundamental chemical ideas and their applications. Unlike other texts, it begins with a detailed picture of the atom then builds toward chemistry s frontier, continually demonstrating how to solve problems, think about nature and matter, and visualize chemical concepts as working chemists do. It also offers an exceptional level of support to help students develop their mathematical and problem-solving skills. For the new edition, "Chemical Principles" now takes a modular approach, with coverage organized as a series of brief Topics within 11 major areas of focus, including a refresher on the fundamentals of chemistry and an online-only section on techniques.".
(source: Nielsen Book Data)

• Fundamentals Atoms: The Quantum World Chemical Bonds Major Technique I: Infrared Spectroscopy Molecular Shape and Structure Major Technique II: Ultraviolet and Visible Spectroscopy The Properties of Gases Liquids and Solids Major Technique III: X-Ray Diffraction Descriptive Chemistry and Materials Thermodynamics: The First Law Thermodynamics: The Second and Third Laws Physical Equilibria Major Technique IV: Chromatography Chemical Equilibria Acids and Bases Aqueous Equilibria Electrochemistry Chemical Kinetics and The Elements: The First Four Main Groups The Elements: The Last Four Main Groups The d Block: Metals in Transition Nuclear Chemistry Organic Chemistry I: The Hydrocarbons Major Technique V: Mass Spectrometry Organic Chemistry II: Functional Groups Major Technique VI: Nuclear Magnetic Resonance
• Appendix 1: Symbols, Units, and Mathematical Techniques
• Appendix 2: Experimental Data
• Appendix 3: Nomenclature.
• (source: Nielsen Book Data)

An established bestseller, Chemical Principles develops students' chemical insight by showing the connections between fundamental chemical ideas and their applications. Unlike most other texts, it begins with a detailed picture of the atom, giving students a strong grounding in the subject. From this foundation, it builds toward chemistry's frontier, continually demonstrating how to solve problems, think about nature and matter, and visualize chemical concepts as working chemists do. The fifth edition has been fully updated to stay at the cutting edge of the subject. A new chapter on inorganic materials has been added, the coverage of descriptive chemistry has been improved, and new green chemistry coverage has been added to engage students with this increasingly important element of the subject. The pedagogy has also been improved, of particular note is the new 'Anticipate/Plan/Solve/Evaluate' problem-solving strategy that encourages a scientific style of thinking. The book is supported by a companion website (www.whfreeman.com/chemicalprinciples5e). This aids understanding and learning through a wide variety of study tools including quizzes, interactive graphs, animations and videos.
(source: Nielsen Book Data)

• Fundamentals The Quantum World Quantum Mechanics in Action: Atoms Chemical Bonds Major Technique
• 1: Infrared Spectroscopy Molecular Shape and Structure Major Technique
• 2: Ultraviolet and Visible Spectroscopy The Properties of Gases Liquids and Solids Major Technique
• 3: X-Ray Diffraction Inorganic Materials Thermodynamics: The First Law Thermodynamics: The Second and Third Laws Physical Equilibria Major Technique
• 4: Chromatography Chemical Equilibria Acids and Bases Aqueous Equilibria Electrochemistry Chemical Kinetics Major Technique
• 5: Computation The Elements: The Main Group Elements The Elements: The d-Block Nuclear Chemistry Organic Chemistry I: The Hydrocarbons Major Technique
• 6: Mass Spectrometry Organic Chemistry II: Polymers and Biological Compounds Major Technique
• 7: Nuclear Magnetic Resonance Appendices.
• (source: Nielsen Book Data)

An established bestseller, the new edition of Chemical Principles retains the atoms-first organisation, flexible maths coverage and unparalleled problem-solving pedagogy of previous editions, with every worked example now introduced in a contextual setting. The updated sixth edition also has a new co-author, Leroy Laverman, and has been revised to make introductory material more manageable for students by splitting it across two chapters.
(source: Nielsen Book Data)

• FOCUS 1: THE PROPERTIES OF GASES
• FOCUS 2: THE FIRST LAW OF THERMODYNAMICS
• FOCUS 3: THE SECOND LAW OF THERMODYNAMICS
• FOCUS 4: PHYSICAL TRANSFORMATIONS
• FOCUS 5: CHEMICAL CHANGE
• FOCUS 6: CHEMICAL KINETICS
• FOCUS 7: QUANTUM THEORY
• FOCUS 8: ATOMIC STRUCTURE
• FOCUS 9: THE CHEMICAL BOND
• FOCUS 10: MOLECULAR INTERACTIONS
• FOCUS 11: MOLECULAR SPECTROSCOPY
• FOCUS 12: STATISTICAL THERMODYNAMICS
• FOCUS 13: MAGNETIC RESONANCE
• FOCUS 14: MACROMOLECULES AND AGGREGATES
• FOCUS 15: SOLIDS.
• (source: Nielsen Book Data)

The ideal course companion, Elements of Physical Chemistry is written specifically with the needs of undergraduate students in mind, and provides extensive mathematical and pedagogical support while remaining concise and accessible. For the seventh edition of this much-loved text, the material has been reorganized into short Topics, which are grouped into thematic Focus sections to make the text more digestible for students, and more flexible for lecturers to teach from. At the beginning of each topic, three questions are posed, emphasizing why it is important, what the key idea is, and what the student should already know. Throughout the text, equations are clearly labeled and annotated, and detailed 'justification' boxes are provided to help students understand the crucial mathematics which underpins physical chemistry. Furthermore, Chemist's Toolkits provide succinct reminders of key mathematical techniques exactly where they are needed in the text. Frequent worked examples, in addition to self-test questions and end-of-focus exercises, help students to gain confidence and experience in solving problems. This diverse suite of pedagogical features, alongside an appealing design and layout, make Elements of Physical Chemistry the ideal course text for those studying this core branch of chemistry for the first time. Online Resource Centre: For registered adopters of the book: * Figures and tables of data from the book, ready to download. * A test bank of additional multiple-choice questions, linked to relevant sections of the book For students: *Multiple choice questions to support self-directed learning *Final numerical answers to the end-of-focus questions in the book.
(source: Nielsen Book Data)

• INTRODUCTION AND ORIENTATION
• 1. THE FOUNDATIONS OF QUANTUM MECHANICS
• Operators in quantum mechanics
• The postulates of quantum mechanics
• The specification of evolution of states
• Matrices in quantum mechanics
• The plausibility of the schrodinger equation
• Exercises
• 2. LINEAR MOTION AND THE HARMONIC OSCILLATOR
• The characteristics of acceptable wave functions
• Some general remarks on the schrodinger equation
• Translational motion
• Penetration into and through barriers
• Place in a box
• The harmonic oscillator
• Translation revisted: the scattering matrix
• 3. ROTATIONAL MOTION AND THE HYDROGEN ATOM
• Particle on a ring
• Particle on a sphere
• Particle in a coulombic field
• 4. ANGULAR MOMENTUM
• The angular momentum operators
• The definition of the states
• The angular momenta of composite systems
• Problems
• 5. GROUP THEORY
• The Symmetries of objects
• The calculus of symmetry
• Reduced representations
• The symmetry properties of functions
• The full rotation group
• Applications
• 6. TECHNIQUES OF APPROXIMATION
• Time-independent perturbation theory
• Variation theory
• The Hellmann-Feynman theorem
• Time-dependent perturbation theory
• 7. ATOMIC SPECTRA AND ATOMIC STRUCTURE
• The spectrum of atomic hydrogen
• The structure of helium
• Many-electron atoms
• Atoms in external fields
• 8. AN INTRODUCTION TO MOLECULAR STRUCTURE
• The born-oppenheimer approximation
• Molecular orbital theory
• Molecular orbital theory of polyatomic molecules
• The band theory of solids
• 9. THE CALCULATIONS OF ELECTRONIC STRUCTURE
• The Hartree-Fock Self-consistent field method
• Electron correlation
• Density Functional Theory
• Gradient Methods and Molecular Properties
• Semiempirical methods
• Molecular mechanics
• Software packages for electronic structure calculations
• Problems
• 10 MOLECULAR ROTATIONS AND VIBRATIONS
• Spectroscopic transitions
• Molecular rotation
• The vibrations of diatomic molecules
• The vibrations of polyatomic molecules
• Appendix: Centrifugal distortion
• 11. MOLECULAR ELECTRONIC TRANSITIONS
• The states of diatomic molecules
• Vibronic transitions
• The electronic spectra of polyatomic molecules
• The fates of excited species
• 12. THE ELECTRIC PROPERTIES OF MOLECULES
• The response to electric fields
• Bulk electrical properties
• Optical activity
• 13.THE MAGNETIC PROPERTIES OF MOLECULES
• The descriptions of magnetic fields
• Magnetic Perturbations
• Magnetic Resonance Parameters
• 14. SCATTERING THEORY
• The formulation of scattering events
• Partical-wave stationary scattering states
• Multichannel scattering.
• (source: Nielsen Book Data)

Quantum mechanics embraces the behaviour of all known forms of matter, including the atoms and molecules from which we, and all living organisms, are composed. "Molecular Quantum Mechanics" leads us through this absorbing yet challenging subject, unravelling those fundamental physical principles which explain how all matter behaves. With the clarity of exposition and rich pedagogy which have established the book as a leading text in the field, "Molecular Quantum Mechanics" takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules. Lucid explanations and illuminating artworks help to visualise the many abstract concepts upon which the subject is built. Fully updated to reflect the latest advances in computational techniques, and enhanced with more mathematical support and worked examples than ever before, "Molecular Quantum Mechanics" remains the ultimate resource for those wishing to master this important subject. Supplementary resources: Companion web site, featuring: illustrations available to download; and solutions manual available to download [instructors only].
(source: Nielsen Book Data)

• The foundations of quantum mechanics
• linear motion and the harmonic oscillator
• rotational motion and the hydrogen atom
• angular momentum
• group theory
• techniques of approximation
• atomic spectra and atomic structure
• the calculation of electronic structures
• molecular rotations and vibrations
• molecular electronic transitions
• the electronic properties of molecules
• the magnetic properties of molecules
• scattering theory
• further information
• further reading
• answers to problems.
• (source: Nielsen Book Data)

• Introduction and orientation
• 1. The foundations of quantum mechanics
• 2. Linear motion and the harmonic oscillator
• 3. Rotational motion and the hydrogen atom
• 4. Angular momentum
• 5. Group theory
• 6. Techniques of approximation
• 7. Atomic spectra and atomic structure
• 9. The calculation of electronic structures
• 10. Molecular rotations and vibrations
• 11. Molecular electronic transitions
• 12. The electronic properties of molecules
• 13. The magnetic properties of molecules
• 14. Scattering theory
• Further information
• Further reading
• Appendix
• Answers to Problems
• Index.
• (source: Nielsen Book Data)

Molecular Quantum Mechanics , an accessible introduction to the foundations of quantum chemistry, established itself as a classic as soon as the original best-selling edition appeared. This new third edition will ensure its place is maintained in the forefront of its field. Entirely rewritten to present the subject more clearly than ever before, this new edition includes two completely new chapters - one on computational techniques in quantum chemistry, and another on scattering theory. Most of the material on the calculations of electronic structure is entirely new, and the discussions in the second edition have been enhanced with more mathematical rigour. With 330 two-colour illustrations, numerous worked examples, in-text exercises, an extensive further information section, and a wide range of applications treated consistently, this will surely prove to be an invaluable book for all senior chemistry undergraduates. This book is intended for chemistry students; UK: 3/4 year undergraduate and postgraduates, USA: senior undergraduate/graduate. Also students studying physics, materials, chemical physics.
(source: Nielsen Book Data)

• INTRODUCTION AND ORIENTATION
• 1. The foundations of quantum mechanics
• 2. Linear motion and the harmonic oscillator
• 3. Rotational motion and the hydrogen atom
• 4. Angular momentum
• 5. Group theory
• 6. Techniques of approximation
• 7. Atomic spectra and atomic structure
• 8. An introduction to molecular structure
• 9. Computational chemistry
• 10. Molecular rotations and vibrations
• 11. Molecular electronic transitions
• 12. The electric properties of molecules
• 13. The magnetic properties of molecules
• 14. Scattering theory.
• (source: Nielsen Book Data)

Quantum mechanics embraces the behaviour of all known forms of matter, including the atoms and molecules from which we, and all living organisms, are composed. Molecular Quantum Mechanics leads us through this absorbing yet challenging subject, exploring the fundamental physical principles that explain how all matter behaves. With the clarity of exposition and extensive learning features that have established the book as a leading text in the field, Molecular Quantum Mechanics takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules. Lucid explanations and illuminating artworks help to visualise the many abstract concepts upon which the subject is built. Fully updated to reflect the latest advances in computational techniques, and enhanced with more mathematical support and worked examples than ever before, Molecular Quantum Mechanics remains the ultimate resource for those wishing to master this important subject. Online Resource Centre For students: Interactive worksheets to help students master mathematical concepts through hands-on learning Solutions to selected exercises and problems For registered adopters of the book: Figures in electronic format Solutions to all exercises and problems.
(source: Nielsen Book Data)

• Preface
• 1. Matter from the inside
• 2. Matter from the outside
• 3. Bridging matter
• 4. States of matter
• 5. Changing the state of matter
• 6. Changing the identity of matter
• 7. Investigating matter
• Further reading
• Index.
• (source: Nielsen Book Data)

With the development of a variety of exciting new areas of research involving computational chemistry, nano- and smart materials, and applications of the recently discovered graphene, there can be no doubt that physical chemistry is a vitally important field. It is also perceived as the most daunting branch of chemistry, being necessarily grounded in physics and mathematics and drawing as it does on quantum mechanics, thermodynamics, and statistical thermodynamics. With his typical clarity and hardly a formula in sight, Peter Atkins' Very Short Introduction explores the contributions physical chemistry has made to all branches of chemistry. Providing an insight into its central concepts Atkins reveals the cultural contributions physical chemistry has made to our understanding of the natural world. ABOUT THE SERIES: The Very Short Introductions series from Oxford University Press contains hundreds of titles in almost every subject area. These pocket-sized books are the perfect way to get ahead in a new subject quickly. Our expert authors combine facts, analysis, perspective, new ideas, and enthusiasm to make interesting and challenging topics highly readable.
(source: Nielsen Book Data)

• Fundamentals
• Mathematical background 1: Differentiation and integration
• PART 1 QUANTUM THEORY
• 1. The Principles of Quantum Theory
• Mathematical background 2: Differential equations
• 2. Nanosystems 1: Motion in One Dimension
• Mathematical background 3: Complex numbers
• 3. Nanosystems 2: Motion in Several Dimensions
• PART 2 ATOMS, MOLECULES, AND ASSEMBLIES
• 4. Atomic Structure and Spectra
• Mathematical background 4: Vectors
• 5. The Chemical Bond
• Mathematical background 5: Matrices
• 6. Computational Chemistry
• 7. Molecular Symmetry
• 8. Molecular Assemblies
• 9. Solids
• Mathematical background 6: Fourier series and Fourier transforms
• PART 3 MOLECULAR SPECTROSCOPY
• 10. Rotational and Vibrational Spectra
• 11. Electronic Spectroscopy
• 12. Magnetic Resonance
• PART 4 MOLECULAR THERMODYNAMICS
• 13. The Boltzmann Distribution
• Mathematical background 7: Probability Theory
• 14. The First Law of Thermodynamics
• Mathematical background 8: Multivariate calculus
• 15. The Second Law of Thermodynamics
• 16. Physical Equilibria
• 17. Chemical Equilibrium
• PART 5 CHEMICAL DYNAMICS
• 18. Molecular Motion
• 19. Chemical Kinetics
• 20. Molecular Reaction Dynamics
• 21. Catalysis
• RESOURCE SECTION.
• (source: Nielsen Book Data)

From its formative days spent exploring the bulk properties of matter, physical chemistry as a discipline is now being reinvigorated by our ever-increasing understanding of the properties of matter at the molecular level. Quanta, Matter, and Change unravels a traditional course in physical chemistry and recasts it from this new molecular perspective. It provides the foundation for students to explore the subject from this new, intellectually engaging angle. Beginning with quantum theory, the book establishes the link with the macroscopic world by introducing statistical thermodynamics, before showing how thermodynamics is used to describe the bulk properties of matter. Reformulating familiar concepts in new ways, the book also explores the latest practical tools, the most significant among them being computational chemistry. The attention to educational value has always been a hallmark of Peter Atkins' texts, and nowhere more so than in Quanta, Matter, and Change. All aspects of the learning process are fully supported, including the understanding of terminology, notation, mathematical concepts, and the application of physical chemistry to other branches of science. Building on the heritage of the world-renowned Atkins' Physical Chemistry, Quanta, Matter, and Change gives a refreshing new insight into the familiar by illuminating physical chemistry from a new direction. Online Resource Centre The Online Resource Centre features: For registered adopters of the book: * Figures and tables of data from the book, ready to download. For students: * Living Graphs, to explore how a property changes as a variety of parameters are changed. * Web links to a range of additional physical chemistry resources on the web. * Group theory tables, available for downloading.
(source: Nielsen Book Data)

• Focus 1: Foundations
• Mathematical background 1: Differentiation and integration
• Focus 2: The principles of quantum mechanics
• Mathematical background 2: Differential equations
• Focus 3: The quantum mechanics of motion
• Mathematical background 3: Complex numbers
• Focus 4: Approximation methods
• Focus 5: Atomic structure and spectra
• Mathematical background 4: Vectors
• Focus 6: Molecular structure
• Mathematical background 5: Matrices
• Focus 7: Molecular symmetry
• Focus 8: Interactions
• Mathematical background 6: Fourier transforms
• Focus 9: Molecular spectroscopy
• Focus 10: Magnetic resonance
• Focus 11: Statistical thermodynamics
• Mathematical background 7: probability theory
• Focus 12: The First Law of thermodynamics
• Mathematical background 8: Multivariate calculus
• Focus 13: The Second and Third Laws of thermodynamics
• Focus 14: Physical equilibria
• Focus 15: Chemical equilibria
• Focus 16: Molecular motion
• Focus 17: Chemical kinetics
• Focus 18: Reaction dynamics
• Focus 19: Processes in fluid systems
• Focus 20: Processes on solid surfaces
• Resource section.
• (source: Nielsen Book Data)

Physical Chemistry: Quanta, Matter, and Change 2nd edition takes an exciting and innovative molecular approach to the teaching of physical chemistry. The text focuses on our understanding of the properties of matter at the molecular level, and how these can be linked to the macroscopic world via statistical mechanics and thermodynamics. For the second edition the structure of the text has been radically re-organised. Instead of being in chapters, material is broken down into 97 short 'topics' and related 'topics' are organised into 20 'focus on' sections. 'Roadmaps' at the beginning of each Focus show how topics are interrelated and help students to forge connections between different subjects. This novel approach is designed to improve the digestibility of the text for students and be more flexible for lecturers teaching the subject. The distinguished author team presents the subject in a rigorous but accessible manner, allowing students to gain a thorough understanding of physical chemistry. The text includes numerous learning features, such as self-test questions, notes on good practice, online 'impact on' sections, and example boxes. Furthermore, the mathematics support has been significantly enhanced for this edition, by the inclusion of new 'chemist's toolkits', which link to the more in depth 'Mathematical background' sections. The ground-breaking approach of the second edition of Physical Chemistry: Quanta, Matter, and Change will enable students to gain a deep understanding of this fascinating and important subject area. Online Resource Centre The Online Resource Centre features: For registered adopters of the book: * Figures and tables of data from the book, ready to download. * Instructor's Solutions Manual For students: * Web links to a range of additional physical chemistry resources on the internet. * Group theory tables, available for downloading. * Living Graphs * Molecular modelling problems * Impact sections linked to via QR codes in the text.
(source: Nielsen Book Data)

• PREFACE
• A PRELIMINARY COMMENT: WATER
• THE BASIC TOOLS
• ASSEMBLING THE WORKSHOP
• BUILDING BY DESIGN
• A RETROSPECTIVE: BRINGING IT ALL TOGETHER
• GLOSSARY.
• (source: Nielsen Book Data)

Through an innovative, closely integrated design of images and text, and his characteristically clear, precise, and economical exposition, Peter Atkins explains the processes involved in chemical reactions. He begins by introducing a 'tool kit' of basic reactions, such as precipitation, corrosion, and catalysis, and concludes by showing how these building blocks are brought together in more complex processes such as photosynthesis.
(source: Nielsen Book Data)

• Preface
• 1. Its origins, scope, and organization
• 2. Its principles: atoms and molecules
• 3. Its principles: energy and entropy
• 4. Its reactions
• 5. Its techniques
• 6. Its achievements
• 7. Its future
• Glossary
• Index.
• (source: Nielsen Book Data)

Most people remember chemistry from their schooldays as a subject that was largely incomprehensible, fact-rich but understanding-poor, smelly, and so far removed from the real world of events and pleasures that there seemed little point, except for the most introverted, in coming to terms with its grubby concepts, spells, recipes, and rules. Peter Atkins wants to change all that. In What is Chemistry? he encourages us to look at chemistry anew, through a chemist's eyes, to understand its central concepts and to see how it contributes not only towards our material comfort, but also to human culture. Atkins shows how chemistry provides the infrastructure of our world, through the chemical industry, the fuels of heating, power generation, and transport, as well as the fabrics of our clothing and furnishings. By considering the remarkable achievements that chemistry has made, and examining its place between both physics and biology, Atkins presents a fascinating, clear, and rigorous exploration of the world of chemistry - its structure, core concepts, and exciting contributions to new cutting-edge technologies.
(source: Nielsen Book Data)

• 1. Gas adsorption at solid surfaces
• 2. Spectroscopic techniques for probing solid surfaces
• 3. Worked examples and problems.
• (source: Nielsen Book Data)

This primer provides an introduction to the subject of surfaces at the level of undergraduates and first year postgraduates. There are four chapters, the first concerns basic thermodynamic material used to understand the properties of surfaces including; surface tension, Gibbs adsorption, surface pressure and surface phase equilibria, surfactants and micelles, wetting, detergency, and contact angle. The second chapter concentrates on gas adsorbtion at solid surfaces and covers topics including adsorbtion, Langmuir isotherms, heats of adsorbtion, BET isotherms, physisorbtion, chemisorbtion, precursor adsorbtion kinetics, well-defined surfaces, UHV, surface sensitivity and selectivity, surface diffusion and electrons interacting with matter. Chapter three then outlines the physico- chemical principles of XPS, AES, LEED, STM, AFM, work function measurements, UPS, TPD, molecular beams, HREELS and PAIRS and the types of fundamental surface information each of these techniques provides. The final chapter contains a series of worked examples and problems, bringing together the various strands developed in Chapters 1-3 in order to elucidate surface phenomena. The book is unique in its mix of 'Classical' and 'Modern' surface science and should be relevant to physicists, chemists and material scientists.
(source: Nielsen Book Data)

This volume covers classic inorganic reaction mechanisms and organometallic reaction mechanisms, including the kinetic studies used to differentiate possible mechanisms. This edition includes new problems, and increased information on NMR techniques, 17-electron complexes, organometallic transfer, dissociative reactions of square-planar complexes, and oxidative-addition and reductive-elimination reactions. This text is suitable for both students and chemists.
(source: Nielsen Book Data)

• Part 1 Basic concepts: catalysis
• the active site
• surface frontier molecular orbitals
• reaction variables
• catalytic reactors
• reaction kinetics. Part 2 The catalyst: the catalyst
• catalyst supports
• oxide catalysts
• metal catalysts
• unsupportedmetals
• supported metals. Part 3 Heterogenously catalyzed reactions of synthetic interest: hydrogenation 1 - selectivity
• catalytic hydrogenation 2 - alkenes and dienes
• hydrogenation 3 - alkynes
• hydrogenation 4 - aromatic compounds
• hydrogenation 5 -carbonyl compounds
• hydrogenation 6 - nitrogen containing functional groups
• hydrogenolysis
• oxidation
• other reactions.
• (source: Nielsen Book Data)

This work delineates the effect of different reaction variables on the outcome of heterogeneously catalyzed reactions, and explains how to optimize the product yield of specific compounds. Metal catalysis, simple and complex oxides, zeolites and clays are discussed, both as catalysts and as potential supports for catalytically active metals.
(source: Nielsen Book Data)

• Spectroscopic methods
• Basis of the nuclear magnetic resonance effect
• Features of the nuclear magnetic resonance spectrum
• First-order splitting patterns : the N + 1 rule
• Distorted first-order splitting patterns
• Complex splitting patterns : magnetic non-equivalence
• Interpretation of proton NMR spectra in terms of molecular structure
• Preparation of the sample
• Operation of the NMR spectrometer
• Epilogue.

• Preface
• I. BACKGROUND AND BASIC RESULTS
• 1. Historical developments
• 2. Properties of the electromagnetic field - Propagation and scattering
• 3. Geometrical theory of x-ray diffraction
• 4. Elementary dynamical theory
• II. ADVANCED DYNAMICAL THEORY
• 5. Properties of wavefields
• 6. Intensities of plane waves in the transmission geometry
• 7. Intensities of plane waves in the reflection geometry
• 8. Dynamical diffraction in highly asymmetric coplanar and non-coplanar geometries
• 9. n-beam dynamical diffraction
• 10. Spherical-wave dynamical theory: Kato's theory
• 11. Spherical-wave dynamical theory: Takagi's theory
• 12. Ray tracing in perfect crystals
• III. EXTENSION OF THE DYNAMICAL THEORY TO DEFORMED CRYSTALS
• 13. Ray tracing in slightly deformed crystals
• 14. Propagation of X-rays in highly deformed crystals
• IV. APPLICATIONS
• 15. X-ray optics
• 16. Location of atoms at surfaces and interfaces using X-ray standing waves
• 17. X-ray diffraction topography
• Appendices
• Useful formulae
• The early days of dynamical theory, by P.P. Ewald
• References
• List of symbols
• Index.
• (source: Nielsen Book Data)

The dynamical theory of diffraction has witnessed exciting developments since the advent of synchrotron radiation. The present book is an up-to-date account of the theory of diffraction and its applications. The first part serves as an introduction to the subject, presenting the early developments and the basic results. It is followed by a detailed development of the diffraction and propagation properties of x-rays in perfect crystals and by an extension of the theory to the case of slightly and highly deformed crystals. The last part gives three applications of the theory: X-ray optics for synchrotron radiation, locations of atoms at surfaces, and X-ray diffraction topography. The book is richly illustrated and contains a wide range of references to the literature. It will be a useful reference work for graduate students, lecturers, and researchers.
(source: Nielsen Book Data)

• Periodic Table
• Electronic Configuration of Elements
• References to Sources of Chemical Data
• International System of Units (SI)
• Fundamental Constants
• Conversion Factors
• Properties of the Elements, Conductivities, Radii, Structure
• Some Crystal Forms
• Properties of Inorganic Compounds
• Common Acid-Base Indicators
• Ionic Properties of Water: Specific Conductivity, Ionic Product
• Molar Conductivities at Infinite Dilution.
• (source: Nielsen Book Data)

This third edition has resulted from a major review of the content of most of the tables, the introduction of a few new tables that were suggested by users, and a decision to introduce hazard codes for inorganic and organic compounds. The text emphasizes the relationship between the structure and chemical properties, and the physical properties of the compound they make up. It includes risk and safety codes which provide details of associated hazards. The integration of data and risk and safety codes offers a personal reference source for material which is otherwise not readily available to students. The recommended methods of handling hazardous chemicals are clearly defined, making the book ideal as a laboratory manual.
(source: Nielsen Book Data)

• Introduction.- Theory of experimental techniques.- The mechanism of [FeFe]-hydrogenases - How Aldehydes Inhibit H2 Evolution.- The Direct Electrochemistry of Fuel-Forming Enzymes on Semiconducting Electrodes: How Light-Harvesting Semiconductors can Alter The Bias of Reversible Electrocatalysts in Favour of H2 Production and CO2 Reduction.- Selective Visible-Light-Driven CO2 Reduction on a p-type Dye-Sensitised NiO Photocathode.- A Multi-Haem Flavoenzyme as a Solar Conversion Catalyst.- Conclusions and Perspectives.- Experimental Section.- Bibliography.
• (source: Nielsen Book Data)

This thesis describes a series of investigations designed to assess the value of metalloenzymes in systems for artificial and adapted photosynthesis. The research presented explores the interplay between inherent enzyme properties such as structure, rates and thermodynamics, and the properties of the semiconducting materials to which the enzyme is attached. Author, Andreas Bachmeier provides a comprehensive introduction to the interdisciplinary field of artificial photosynthesis, allowing the reader to grasp the latest approaches being investigated, from molecular systems to heterogeneous surface catalysis. Bachmeier's work also uses metalloenzymes to highlight the importance of reversible catalysts in removing the burden of poor electrocatalytic rates and efficiencies which are common characteristics for most artificial photosynthesis systems. Overall, this thesis provides newcomers and students in the field with evidence that metalloenzymes can be used to establish new directions in artificial photosynthesis research.
(source: Nielsen Book Data)

• Acknowledgements.Preface.
• Chapter 1. Quantum Mechanics for Organic Chemistry .
• Chapter 2. Fundamentals of Organic Chemistry.
• Chapter 3. Pericyclic Reactions.
• Chapter 4. Diradicals and Carbenes.Chapter 5.Organic Reactions of Anions.
• Chapter 6. Solution-Phase Organic Chemistry.
• Chapter 7. Organic Reaction Dynamics.
• (source: Nielsen Book Data)

'[This book] collects together, largely for the first time, a series of chapters dedicated to all the ways in which molecular modeling/computational chemistry can impact organic chemistry' - Christopher J. Cramer, author of "Essentials of Computational Chemistry: Theories and Models". "Computational Organic Chemistry" provides a practical overview of the ways in which computational modeling methods and applications can be used in organic chemistry to predict the structure and reactivity of organic molecules. After a concise survey of computational methods, the book presents in-depth case studies that show how various computational methods have provided critical insight into the nature of organic mechanisms. With a focus on methodologies, this unique resource: discusses simple molecular properties, pericyclic reactions, carbenes and radicals, anion chemistry, solvent effects, and more; features sidebars that offer a personal look at some of the leading practitioners in the field; conveys the strengths and limitations of each method, so that readers develop a feel for the correct 'tool' to use in the context of a specific problem; and, further informs readers with a supporting Web site that provides links to materials cited and features a blog that discusses and provides links to new relevant articles. This is a great reference for practicing physical organic and computational chemists, as well as a thought-provoking textbook for graduate-level courses in computational chemistry and organic chemistry.
(source: Nielsen Book Data)

• Atoms in chemistry
• Atoms and the topology of the charge density
• Molecular structure and its change
• Mathematical models of structural change
• The quantum atom
• The mechanics of an atom in a molecule
• Chemical models and the Laplacian of the charge density
• The action principle for a quantum subsystem.
• (source: Nielsen Book Data)

The molecular structure hypothesis - that a molecular is a collection of atoms linked by a network of bonds - was forged in the crucible of 19th -century experimental chemistry and has continued to serve as the principal means of ordering and classifying the observation of chemistry. There is a difficulty with the hypothesis, however, in that it is not related directly to the physics which governs the motions of the nuclei and electrons that make up the atoms and the bonds. It is the purpose of this book to show that a theory can be developed to underpin the molecular structure hypothesis - that the atoms in a molecule are real, with properties predicted and defined by the laws of quantum mechanics, and that the structure their presence imparts to a molecule is indeed a consequence of the underlying physics. As a result the classification based upon the concept of atoms in molecules is freed from its empirical constraints and the full predictive power of quantum mechanics can be incorporated into the resulting theory - a theory of atoms in molecules. The book is aimed at those scientists responsible for performing the experiments and collecting the observations on the properties of matter at the atomic level, in the belief that the transformation of qualitative concepts into a quantitative theory will serve to deepen our understanding of chemistry.
(source: Nielsen Book Data)

• Preface.Abbreviations
• .1. Mathematical Introduction.I.A. The Hilbert Space.I.A
• .1. The Eigenfunction and the Electronic non-Adiabatic Coupling Term.I.A
• .2. The Abelian and the non-Abelian Curl Equation.I.A
• .3. The Abelian and the non-Abelian Div-Equation.I.B. The Hilbert Subspace.I.C. The Vectorial First Order Differential Equation and the Line Integral.I.C
• .1. The Vectorial First Order Differential Equation.I.C.1
• .1. The Study of the Abelian Case.I.C.1
• .2. The Study of the non-Abelian Case.I.C.1
• .3. The Orthogonality.I.C
• .2. The Integral Equation.I.C.2
• .1. The Integral Equation along an Open Contour.I.C.2
• .2. The Integral Equation along an Closed Contour.I.C
• .3. Solution of the Differential Vector Equation.I.D. Summary and Conclusions.I.E. Exercises.I.F. References
• .2. Born-Oppenheimer Approach: Diabatization and Topological Matrix.II.A. The Time Independent Treatment for Real Eigenfunctions.II.A
• .1. The Adiabatic Representation.II.A
• .2. The Diabatic Representation.II.A
• .3. The Adiabatic-to-Diabatic Transformation.II.A.3
• .1. The Transformation for the Electronic Basis Set.II.A.3
• .2. The Transformation for the Nuclear Wave-Functions.II.A.3
• .3. Implications due to the Adiabatic-to-Diabatic Transformation.II.A.3
• .4. Final Comments.II.B. Application of Complex Eigenfunctions.II.B
• .1. Introducing Time-Independent Phase Factors.II.B.1
• .1. The Adiabatic Schrodinger Equation.II.B.1
• .2. The Adiabatic-to-Diabatic Transformation.II.B
• .2. Introducing Time-Dependent Phase Factors.II.C. The Time Dependent Treatment.II.C
• .1. The Time-Dependent Perturbative Approach.II.C
• .2. The Time-Dependent non-Perturbative Approach.II.C.2
• .1. The Adiabatic Time Dependent Electronic Basis set.II.C.2
• .2. The Adiabatic Time-Dependent Nuclear Schrodinger Equation.II.C.2
• .3. The Time Dependent Adiabatic-to-Diabatic Transformation.II.C
• .3. Summary.II.D. Appendices.II.D
• .1. The Dressed Non-Adiabatic Coupling Matrix.II.D
• .2. Analyticity of the Adiabatic-to-Diabatic Transformation matrix, A, in Space-Time Configuration.II.E. References
• .3. Model Studies.III.A. Treatment of Analytical Models.III.A.1 Two-State Systems.III.A.1
• .1. The Adiabatic-to-Diabatic Transformation Matrix.III.A.1
• .2. The Topological Matrix.III.A.1
• .3. The Diabatic Potential Matrix.III. A
• .2. Three-State Systems.III.A.2
• .1. The Adiabatic-to-Diabatic Transformation Matrix.III.A.2
• 2. The Topological Matrix.III. A
• .3. Four-State Systems.III.A.3
• .1. The Adiabatic-to-Diabatic Transformation Matrix.III.A.3
• 2. The Topological Matrix.III.A.4 Comments Related to the General Case.III.B. The Study of the 2x2 Diabatic Potential Matrix and Related Topics.III.B
• .1. Treatment of the General Case.III.B
• .2. The Jahn-Teller Model.III.B
• .3. The Elliptic Jahn-Teller Model.III.B
• .4. On the Distribution of Conical Intersections and the Diabatic Potential Matrix.III.C. The Adiabatic-to-Diabatic Transformation Matrix and the Wigner Rotation Matrix.III.C
• .1. The Wigner Rotation Matrices.III.C
• .2. The Adiabatic-to-Diabatic Transformation Matrix and the Wigner dj-Matrix.III. D. Exercise
• .4. Studies of Molecular Systems.IV.A. Introductory Comments.IV.B. Theoretical Background.IV. C. Quantization of the Non-adiabatic Coupling Matrix: Studies of ab-initio Molecular Systems.IV.C
• .1. Two-State Quasi-Quantization.IV.C.1
• .1. The {H2, H} system.IV.C.1
• .2. The {H2, O} system.IV.C.1
• .3. The {C2H2) Molecule.IV.C
• .2. Multi-State Quasi-Quantization.IV.C.2
• .1. The {H2, H} system.IV.C.2
• .2. The {C2, H} system.IV.D. References.
• 5. Degeneracy Points and Born-Oppenheimer Coupling Terms as Poles.V.A. On the Relation between the Electronic Non-Adiabatic Coupling Terms and the Degeneracy Points.V.B. The Construction of Hilbert Subspaces.V.C. The Sign Flips of the Electronic Eigenfunctions.V.C
• .1. Sign-Flips in Case of a Two-State Hilbert Subspace.V.C
• .2. Sign-Flips in Case of a Three-State Hilbert Subspace.V.C
• .3. Sign-Flips in Case of a General Hilbert Subspace.V.C.4 Sign-Flips for a case of a Multi-Degeneracy Point.V.C.4.1 The General Approach.V.C.4.2 Model Studies.V.D. The Topological Spin.V.E. The Extended Euler Matrix as a Model for the Adiabatic-to-Diabatic Transformation Matrix.V.E
• .1. Introductory Comments.V.E.2.The Two-State Case.V.E.3 The Three-State Case.V.E.4 The Multi-State Case.V.F. Quantization of the tau-Matrix and its Relation to the Size of Configuration Space: the Mathieu Equation as a Case of Study.IV.F
• .1. Derivation of the Eigenfunctions.IV.F
• .2. The non-Adiabatic Coupling Matrix and the Topological matrix.V.G Exercises.V.H. References
• .6. The Molecular Field.VI.A. Solenoid as a Model for the Seam.VI.B. Two-State (Abelian) System.VI.B
• .1. The Non-Adiabatic Coupling Term as a Vector Potential.VI.B
• .2. Two-State Curl Equation.VI.B
• .3. The (Extended) Stokes Theorem.VI.B
• .4. Application of Stokes Theorem for several Conical Intersections.VI.B
• .5. Application of Vector-Algebra to Calculate the Field of a Two-State Hilbert Space.VI.B
• .6. A Numerical Example: The Study of the {Na, H2} System.VI. B
• .7. A Short Summary.VI.C. The Multi-State Hilbert Subspace.VI.C
• .1. The non-Abelian Stokes Theorem.VI.C
• .2. The Curl-Div Equations.VI.C.2
• .1. The Three-State Hilbert Subspace.VI.C.2
• .2. Derivation of the Poisson Equations.VI.C.2
• .3. The Strange Matrix Element and the Gauge Transformation.VI.D. A Numerical Study of the {H, H2} System.VI.D
• .1. Introductory Comments.VI.D
• .2. Introducing the Fourier Expansion.VI.D
• .3. Imposing Boundary Conditions.VI.D
• .4. Numerical Results.VI.E. The Multi-State Hilbert Subspace: On the Breakup of the Non-Adiabatic Coupling Matrix.VI.F. The Pseudo-Magnetic Field.VI.F
• .1. Quantization of the pseudo magnetic along the seam:.VI.F
• .2. The Non-Abelian Magnetic Fields.VI.G. Exercises:VI.H. References
• .7. Open Phase and the Berry Phase for Molecular Systems.VII.A. Studies of Ab-initio Systems.VII.A
• .1. Introductory Comments.VII.A
• .2. The Open Phase and the Berry Phase for Single-valued Eigenfunctions ( Berry's Approach.VII.A
• .3. The Open Phase and the Berry Phase for Multi-valued Eigenfunctions ( the Present Approach.VII.A.3
• .1. Derivation of the Time-Dependent Equation.VII.A.3
• .2. The Treatment of the Adiabatic Case.VII.A.3
• .3. The Treatment of the non-Adiabatic (General) Case.VII.A.3
• .4. The {H2, H} System as a Case Study.VII.B. Phase-Modulus Relations for an External Cyclic Time-Dependent Field.VII.B
• .1. The Derivation of the Reciprocal Relations.VII.B
• .2. The Mathieu equation.VII.B.2
• .1. The Time-Dependent Schrodinger Equations.VII.B.2
• .2. Numerical Study of the Topological Phase.VII.B
• .3. Short Summary.VII.C. Exercises.VII.D. References
• .8. Extended Born-Oppenheimer Approximations.VIII.A. Introductory Comments.VIII.B. The Born-Oppenheimer Approximation as Applied to a Multi-State Model-System.VIII.B
• .1. The Extended Approximate Born-Oppenheimer Equation.VIII.B
• .2. Gauge Invariance Condition for the Approximate Born-Oppenheimer Equation.VIII.C. Multi-State Born-Oppenheimer Approximation: Energy Considerations to Reduce the Dimension of the Diabatic Potential Matrix.VIII.C
• .1. Introductory Comments.VIII.C
• .2. Derivation of the Reduced Diabatic Potential Matrix.VIII.C
• .3. Application of the Extended Euler Matrix: Introducing the N-State Adiabatic-to-Diabatic Transformation Angle.VIII.C.3
• .1. Introductory Comments.VIII.C.3
• .2. Derivation of the Adiabatic-to-Diabatic Transformation Angle.VIII.C
• .4. Two-State Diabatic Potential Energy Matrix.VIII.C.4.1 Derivation of the Diabatic Potential Matrix.VIII.C.4.2 A Numerical Study of the (W-Matrix Elements.VIII.C.4.3 A Different Approach: The Helmholtz Decomposition.VIII.D. A Numerical Study of a Reactive Scattering Two-Coordinate Model.VIII.D
• .1. The Basic Equations.VIII.D
• .2. A Two-Coordinate Reactive (Exchange) Model.VIII.D
• .3. Numerical Results and Discussion.VIII.E. Exercises.VIII.F. References
• .9. Summary.Index.
• (source: Nielsen Book Data)

This book introduces a powerful approach to developing reliable quantum mechanical treatments of a large variety of processes in molecular systems. The Born-Oppenheimer approximation has been fundamental to calculation in molecular spectroscopy and molecular dynamics since the early days of quantum mechanics. This is despite well-established fact that it is often not valid due to conical intersections that give rise to strong nonadiabatic effects caused by singular nonadiabatic coupling terms (NACTs). In "Beyond Born-Oppenheimer", Michael Baer, a leading authority on molecular scattering theory and electronic nonadiabatic processes, addresses this deficiency and introduces a rigorous approach - diabatization - for eliminating troublesome NACTs and deriving well-converged equations to treat the interactions within and between molecules. Concentrating on both the practical and theoretical aspects of electronic nonadiabatic transitions in molecules, Professor Baer uses a simple mathematical language to rigorously eliminate the singular NACTs and enable reliable calculations of spectroscopic and dynamical cross sections. He presents models of varying complexity to illustrate the validity of the theory and explores the significance of the study of NACTs and the relationship between molecular physics and other fields in physics, particularly electrodynamics. The first book of its king "Beyond Born-Oppenheimer": presents a detailed mathematical framework to treat electronic NACTs and their conical intersections; describes the Born-Oppenheimer treatment, including the concepts of adiabatic and diabatic frameworks; introduces a field-theoretical approach to calculating NACTs, which offers an alternative to time-consuming ab initio procedures; discusses various approximations for treating a large system of diabatic Schrodinger equations; and presents numerous exercises with solutions to further clarify the material being discussed. "Beyond Born-Oppenheimer" is required reading for physicists, physical chemists, and all researchers involved in the quantum mechanical study of molecular systems.
(source: Nielsen Book Data)