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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 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)

• 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