Computational Inorganic and Bioinorganic Chemistry

by Solomon, Edward I.; Scott, Robert A.; King, R. Bruce

• ISBN13: 9780470699973
• ISBN10: 0470699973
• Edition: 1st
• Format: Hardcover
• Copyright: 2009-10-19
• Publisher: Wiley

Summary

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.

Author Biography

Robert A. Scott is Distinguished Research Professor of Chemistry and Biochemistry and Molecular Biology at theUniversity ofGeorgia. Trained as an inorganic chemist, he currently conducts research in the areas of biophysics, spectroscopy, and molecular cell biology. He has published more than 150 articles in the general area of biological inorganic chemistry, served as editor or co-editor of several books, and is active in professional service, organizing many meetings and symposia, most recently acting as Chair of the 2007 Metals in Biology Gordon Research Conference. He currently serves as President of the Society of Biological Inorganic Chemistry. He has served as the bioinorganic subject editor of the Encyclopedia of Inorganic Chemistry since its inception.

R. Bruce King is Regents' Professor Emeritus of Chemistry and a Professorial Fellow in the Center for Computational Chemistry at the University of Georgia.  In recent years, after a 40-year career in synthetic inorganic and organometallic chemistry and related areas of molecular catalysis, he has increasingly become involved in various computational inorganic chemistry projects in collaboration with colleagues at the University of Georgia as well as universities in Romania and China.  Dr. King has published more than 675 journal articles and edited or authored more than 20 books including more than 100 journal articles since 2000. He has won American Chemical Society Awards in Pure Chemistry (1971) and Inorganic Chemistry (1991). He has organized international conferences in the areas of inorganic chemistry, boron chemistry, mathematical chemistry, and the Periodic Table, all of which resulted in edited books. He was the American Regional Editor of the Journal of Organometallic Chemistry for 17 years (1981–1998) and served as Editor-in-Chief for the first two editions (1994 and 2005).

Edward I. Solomon is a Monroe E. Spaght Professor of Humanities and Sciences and SSRL Professor at Stanford University.  His research interests are in physical-inorganic, bioinorganic and theoretical-inorganic chemistry. He has published over 530 articles and edited 8 books.  Solomon is a member of the National Academy of Sciences, the American Academy of Arts and Sciences, and a Fellow of the AAAS. He has received the ACS Awards in Inorganic Chemistry, Distinguished Service in the Advancement of Inorganic Chemistry, and the Ira Remsen Award, the Centenary Medal of the Royal Society of Chemistry, the Wheland Medal from the University of Chicago, the Frontiers in Biological Chemistry Award from the MPI, Mülheim, the Chakravorty Award from the Chemical Research Society of India and the Bailar Medal from the University of Illinois. He has held numerous lectureships including the First Glen Seaborg Lecturership at UC Berkeley and has been an Invited Professor at the University of Paris, Orsay, La Plata University, Argentina, Tokyo Institute of Technology, and the TATA Institute in Bombay, India. He is an Associate Editor in Inorganic Chemistry and on 10 Editorial Advisory Boards.

Table of Contents

List of Contributors

Series Preface

Volume Preface

Methods

Calculation of Bonding Properties

Determining Transition States in Bioinorganic Reactions

Quantum Mechanical/Molecular Mechanical (QM/MM) Methods and Applications in Bioinorganic Chemistry

Ab initio and Semiempirical Methods

Spectroscopic Properties of Proten-Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches

Spectroscopic Properties Obtained from Time-Dependent Density Functional Theory (TD-DFT)

Nuclear Magnetic Resonance (NMR) Parameters of Transition Metal Complexes: Methods and Applications

Calculation of Reduction Potential and pK_a

Quantum-Chemistry-Centered Normal Coordinate Analysis (QCC-NCA): Application of NCA for the Simulation of the Vibrational Spectra of Large Molecules

Molecular Mechanics in Bioinorganic Chemistry

Multiconfigurational Quantum Mechanics (QM) for Heavy Element Compounds

Approximate Density Functionals: Which Should I Choose?

Spin Contamination in Inorganic Chemistry Calculations

Gaussian Basis Sets for Quantum Mechanical (QM) Calculations

Case Studies - Bioinorganic

Modeling Metalloenzymes with Density Functional and Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Calculations: Progress and Challenges

Broken Symmetry States of Iron-Sulfur Clusters

Water Oxidation by the Manganese Cluster in Photosynthesis

Nature of the Catecholate-Fe(III) Bond: High Affinity Binding and Substrate Activation in Bioinorganic Chemistry

Computational Studies: B₁₂

Cofactors and Their Interaction with Enzyme Active Sites

Reaction Coordinate of Pyranopterin Molybdenum Enzymes

Electronic Structure Calculations: Dinitrogen Reduction in Nitrogenase and Synthetic Model Systems

Hydrogenases: Theoretical Investigations Towards Bioinspired H₂

Production and Activation

Computational Studies: Cisplatin

Computational Methods: Modeling of Reactivity in Zn-Containing Enzymes

Combined Density Functional Theory (DFT) and Electrostatics Study of the Proton Pumping Mechanism in Cytochrome c Oxidase

Computational Studies: Proton/Water Coupling to Metal in Biological Reaction Mechanisms

Computational Studies: Chemical Evolution of Metal Sites

Case Studies - Inorganic

Electronic Structure Calculations: Transition Metal-NO Complexes

Structural Origins of Noninnocent Coordination Chemistry

Electronic Structure of Metal-Metal Bonds

Computational Methods: Transition Metal Clusters

Computational Methods: Heteropolyoxoanions

Electronic Structure Calculations: Metal Carbonyls

Potential Energy Surfaces for Metal-Assisted Chemical Reactions

Computational Methods: Lanthanides and Actinides

Spin-Orbit Coupling: Effects in Heavy Element Chemistry

Noble Gas Compounds: Reliable Computational Methods

Computational Studies: Boranes

Multiple Aromaticity, Multiple Antiaromaticity, and Conflicting Aromaticity in Inorganic Systems

Theoretical Aspects of Main Group Multiple Bonded Systems

Index

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