Book
xv, 594 p. : ill. (some col.) ; 29 cm.
  • List of Contributors. Series Preface. Volume Preface. Part 1: Methods. Calculation of Bonding Properties (Gernot Frenking and Moritz von Hopffgarden). Determining Transition States in Bioinorganic Reactions (Marcus Lundberg and Keiji Morokuma). Quantum Mechanical/Molecular Mechanical (QM/MM) Methods and Applications in Bioinorganic Chemistry (Ulf Ryde). Ab initio and Semiempirical Methods (Serge I. Gorelsky). Spectroscopic Properties of Proten-Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches (Mahesh Sundararajan, Christoph Riplinger, Maylis Orio, Frank Wennmohs and Frank Neese). Spectroscopic Properties Obtained from Time-Dependent Density Functional Theory (TD-DFT) (Jochen Autschbach). Nuclear Magnetic Resonance (NMR) Parameters of Transition Metal Complexes: Methods and Applications (Martin Kaupp and Michael Buhl). Calculation of Reduction Potential and pKa. Quantum-Chemistry-Centered Normal Coordinate Analysis (QCC-NCA): Application of NCA for the Simulation of the Vibrational Spectra of Large Molecules (Nicolai Lehnert). Molecular Mechanics in Bioinorganic Chemistry (Robert J. Deeth). Multiconfigurational Quantum Mechanics (QM) for Heavy Element Compounds (Bjorn O. Roos). Approximate Density Functionals: Which Should I Choose? (Dmitrij Rappoport, Nathan R. M. Crawford, Filipp Furche and Kieron Burke). Spin Contamination in Inorganic Chemistry Calculations (Jason L. Sonnerberg, H. Bernhard Schlegel and Hrant P. Hratchian). Gaussian Basis Sets for Quantum Mechanical (QM) Calculations (Kirk A. Peterson). Part 2: Case Studies - Bioinorganic. Modeling Metalloenzymes with Density Functional and Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Calculations: Progress and Challenges (Richard A. Friesner). Broken Symmetry States of Iron-Sulfur Clusters (Louis Noodleman and David A. Case). Water Oxidation by the Manganese Cluster in Photosynthesis (Per E. M. Siegbahn). Nature of the Catecholate-Fe(III) Bond: High Affinity Binding and Substrate Activation in Bioinorganic Chemistry (Edward I. Solomon, Monita Y. M. Pau and Rosalie K. Hocking). Computational Studies: B12 Cofactors and Their Interaction with Enzyme Active Sites (Thomas C. Brunold). Reaction Coordinate of Pyranopterin Molybdenum Enzymes (Martin L. Kirk, Sushilla Knottenbelt and Abebe Habtegabre). Electronic Structure Calculations: Dinitrogen Reduction in Nitrogenase and Synthetic Model Systems (Felix Tuczek). Hydrogenases: Theoretical Investigations Towards Bioinspired H2 Production and Activation (Maurizio Bruschi, Giuseppe Zampella, Claudio Grego, Luca Bertini, Piercarlo Fantucci and Luca De Gioia). Computational Studies: Cisplatin (Yogita Mantri and Mu-Hyun Baik). Computational Methods: Modeling of Reactivity in Zn-Containing Enzymes (Jon I. Mujika, Adrian J. Mulholland and Jeremy N. Harvey). Combined Density Functional Theory (DFT) and Electrostatics Study of the Proton Pumping Mechanism in Cytochrome c Oxidase (Jason Quenneville, Dragan M. Popovi& and Alexei A. Stuchebrukhov). Computational Studies: Proton/Water Coupling to Metal in Biological Reaction Mechanisms (Y. Bu and R. I. Cukier). Computational Studies: Chemical Evolution of Metal Sites (Kasper P. Jensen). Part 3: Case Studies - Inorganic. Electronic Structure Calculations: Transition Metal-NO Complexes (Abhik Ghosh, Jeanet Conradie and Kathrin H. Hopmann). Structural Origins of Noninnocent Coordination Chemistry (Robert K. Szilagyi). Electronic Structure of Metal-Metal Bonds (John E. McGrady). Computational Methods: Transition Metal Clusters (Regis Gautier, Jean-Francois Halet and Jean-Yves Saillard). Computational Methods: Heteropolyoxoanions (Josep M. Poblet and Xavier Lopez). Electronic Structure Calculations: Metal Carbonyls (Chantal Daniel). Potential Energy Surfaces for Metal-Assisted Chemical Reactions (Tiziana Marino, Maria del Carmen Michelini, Nino Russo, Emilia Sicilia and Marirosa Toscano). Computational Methods: Lanthanides and Actinides (M. Dolg and X. Cao). Spin-Orbit Coupling: Effects in Heavy Element Chemistry (Nikolas Kaltsoyannis). Noble Gas Compounds: Reliable Computational Methods (David A. Dixon). Computational Studies: Boranes (Oottikkal Shameema and Eluvathingal D. Jemmis). Multiple Aromaticity, Multiple Antiaromaticity, and Conflicting Aromaticity in Inorganic Systems (Dmitry Yu. Zubarev and Aledander I. Boldyrev). Theoretical Aspects of Main Group Multiple Bonded Systems (Ioan Silaghi-Dumitrescu, Petronela Petrar, Gabriela Nemes and R. Bruce King). Index.
  • (source: Nielsen Book Data)9780470699973 20160528
A much-needed integration of inorganic chemistry with computational strategies and methods, this resource focuses on applications for inorganic and bioinorganic systems. The coverage helps to understand the spectroscopy and function of enzymes and related compounds, and provides a snapshot of the state-of-the-art in application of computational techniques to (bio)inorganic systems. Expert authors in the area provide practical descriptions of the methods employed and describe case studies in a number of areas of current research in which these methods have made an essential contribution.
(source: Nielsen Book Data)9780470699973 20160528
Science Library (Li and Ma)
CHEM-253-01
Book
xviii, 354 p. : ill. ; 24 cm.
  • Quantitative Basis of Crystal Fields. The Angular Overlap Model. The Origin and Calculation of . Energy Levels of Transition Metal Ions. Effect of Ligand Fields on the Energy Levels of Transition Ions. Influence of the d Configuration on the Geometry and Stability of Complexes. The Electronic Spectra of Complexes. Magnetic Properties of Complex Ions. Electron Paramagnetic Resonance Spectra of Complexes. Actinide Element Compounds. Appendices. List of Commonly Used Symbols. Fundamental Constants. Index.
  • (source: Nielsen Book Data)9780471317760 20160528
A complete, up-to-date treatment of ligand field theory and its applications Ligand Field Theory and Its Applications presents an up-to-date account of ligand field theory, the model currently used to describe the metal-ligand interactions in transition metal compounds, and the way it is used to interpret the physical properties of the complexes. It examines the traditional electrostatic crystal field model, still widely used by physicists, as well as covalent approaches such as the angular overlap model, which interprets the metal ligand interactions using parameters relating directly to chemical behavior. Written by internationally recognized experts in the field, this book provides a comparison between ligand field theory and more sophisticated treatments as well as an account of the methods used to calculate the energy levels in compounds of the transition metals. It also covers physical properties such as stereochemistry, light absorption, and magnetic behavior. An emphasis on the interpretation of experimental results broadens the book's field of interest beyond transition metal chemistry into the many other areas where these metal ions play an important role. As clear and accessible as Brian Figgis's 1966 classic Introduction to Ligand Fields, this new book provides inorganic and bioinorganic chemists as well as physical chemists, chemical physicists, and spectroscopists with a much-needed overview of the many significant changes that have taken place in ligand field theory over the past 30 years.
(source: Nielsen Book Data)9780471317760 20160528
Science Library (Li and Ma)
CHEM-253-01
Book
2 v. : ill. (some col.) ; 25 cm.
  • Charge transfer spectra-- biosystems-- electronic and magnetic materials-- M-M bonding-- porphyrins-- electron transfer-- photochemistry and photophysics-- single crystal studies-- carbonyls and mattallocenes-- photoelectron spectra-- organometallics-- LIESST effect.
  • (source: Nielsen Book Data)9780471326823 20160527
  • Ligand Field Theory and the Properties of Transition Metal Complexes (A. Lever & E. Solomon).-- Electron Paramagnetic Resonance Spectroscopy (A. Bencini & D. Gatteschi).-- Mossbauer Spectroscopy (P. Gutlich & J. Ensling).-- Polarized Absorption Spectroscopy (M. Hitchman & M. Riley).-- Luminescence Spectroscopy (T. Brunold & H. Gudel).-- Laser Spectroscopy (E. Krausz & H. Riesen).-- IR, Raman, and Resonance Raman Spectroscopy (R. Czernuszewicz & T. Spiro).-- Photoelectron Spectra of Inorganic and Organometallic Molecules in the Gas Phase Using Synchrotron Radiation (G. Bancroft & Y. Hu).-- X--Ray Absorption Spectroscopy and EXAFS Analysis: The Multiple--Scattering Method and Applications in Inorganic and Bioinorganic Chemistry (H. Zhang, et al.).-- Electronic Structure Calculations on Transition Metal Complexes: Ab--Initio and Approximate Models (C. Martin & M. Zerner).-- pElectronic Structure Calculations: Density Functional Methods with Applications to Transition Metal Complexes (J. Li, et al.).-- Index.
  • (source: Nielsen Book Data)9780471154068 20160527
  • Volume 1: MCD-- vibronic structure and potential energy sources-- hole burning-- photon absorption-- excited state spectroscopy-- synchrotron spectrometry-- CD-theory and application-- electronic structure calculations-- resonance raman-- excited state raman-- stark effect-- time dependent theory-- luminescence-- picosceond methods. Volume 2: Charge transfer spectra-- biosystems-- electronic and magnetic materials-- M-M bonding-- porphyrins-- electron transfer-- photochemistry and photophysics-- single crystal studies-- carbonyls and mattallocenes-- photoelectron spectra-- organometallics-- LIESST effect.
  • (source: Nielsen Book Data)9780471326830 20160527
Spectroscopy is an analytical method used to detect and identify samples of a substance. This two volume book covers both inorganic electronic spectroscopy and electronic structures. This volume covers the fundamental concepts and timely applications of the methodology in the field, and illustrates modern procedures for collecting and processing electronic spectroscopic and structural data. Volume 2 includes a series of 'case studies', written by key researchers who give their insights and show how the methods and procedures described in Volume 1 can be applied to important and topical areas of inorganic spectroscopy and electronic structure.
(source: Nielsen Book Data)9780471154068 20160527
Spectroscopy is an analytical method used to detect and identify samples, and analyze the electronic structure and behavior of a compound. Electronic structure is the bonding of inorganic compounds that give rise to a compounds' physical properties and reactivity. The two volume set covers current development in inorganic electronic spectroscopy. Because the field is inextricably linked to the more general area of electronic structure, the volumes will cover both inorganic spectroscopy and electronic structure. This second volume includes a series of case studies demonstrating how various methods and procedures in Volume 1 can be applied to important and topical areas of inorganic spectroscopy and electronic structure.
(source: Nielsen Book Data)9780471326823 20160527
Science Library (Li and Ma)
CHEM-253-01
Book
xvii, 750 p. : ill. ; 27 cm.
Science Library (Li and Ma)
CHEM-253-01
Book
xiv, 461 p. : ill. ; 24 cm + 1 appendix.
  • PRINCIPLES. Definitions and Theorems of Group Theory. Molecular Symmetry and the Symmetry Groups. Representations of Groups. Group Theory and Quantum Mechanics. Symmetry-Adapted Linear Combinations. APPLICATIONS. Molecular Orbital Theory and Its Applications in Organic Chemistry. Molecular Orbital Theory for Inorganic and Organometallic Compounds. Ligand Field Theory. Molecular Vibrations. Crystallographic Symmetry. Appendices. Index.
  • (source: Nielsen Book Data)9780471510949 20160528
Retains the easy-to-read format and informal flavor of the previous editions, and includes new material on the symmetric properties of extended arrays (crystals), projection operators, LCAO molecular orbitals, and electron counting rules. Also contains many new exercises and illustrations.
(source: Nielsen Book Data)9780471510949 20160528
Science Library (Li and Ma)
CHEM-253-01
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xiv, 497 p. : ill. ; 24 cm.
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ix, 351 p. : ill. ; 24 cm.
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xi, 468 p. : ill. ; 22 cm.
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xvi, 863 p. : ill. ; 25 cm.
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xxv, 634 p. : ill. ; 24 cm.
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viii, 133 p. : ill. ; 22 cm.
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xix, 266 p. : ill. ; 24 cm.
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viii, 207 p. ; 25 cm.
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viii, 541 p. illus. 24cm.
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xiv, 497 p. illus. 23 cm.
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16. Coordination chemistry [1971 - 1978]

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2 v. illus. 24 cm.
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xiv, 911 p. : ill. ; 22 cm.
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xi, 331 p. illus. 24 cm.
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xv, 535 p. illus. 24 cm.
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viii, 627 p. illus. 24 cm.
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