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Summary
Summary
Over the past several decades there have been major advances in our ability to computationally evaluate the electronic structure of inorganic molecules, particularly transition metal systems. This advancement is due to the Moore's Law increase in computing power as well as the impact of density functional theory (DFT) and its implementation in commercial and freeware programs for quantum chemical calculations. Improved pure and hybrid density functionals are allowing DFT calculations with accuracy comparable to high-level Hartree-Fock treatments, and the results of these calculations can now be evaluated by experiment.
When calculations are correlated to, and supported by, experimental data they can provide fundamental insight into electronic structure and its contributions to physical properties and chemical reactivity. This interplay continues to expand and contributes to both improved value of experimental results and improved accuracy of computational predictions.
The purpose of this EIC Book is to provide state-of-the-art presentations of quantum mechanical and related methods and their applications, written by many of the leaders in the field. Part 1 of this volume focuses on methods, their background and implementation, and their use in describing bonding properties, energies, transition states and spectroscopic features. Part 2 focuses on applications in bioinorganic chemistry and Part 3 discusses inorganic chemistry, where electronic structure calculations have already had a major impact. This addition to the EIC Book series is of significant value to both experimentalists and theoreticians, and we anticipate that it will stimulate both further development of the methodology and its applications in the many interdisciplinary fields that comprise modern inorganic and bioinorganic chemistry.
This volume is also available as part of Encyclopedia of Inorganic Chemistry, 5 Volume Set .
This set combines all volumes published as EIC Books from 2007 to 2010, representing areas of key developments in the field of inorganic chemistry published in the Encyclopedia of Inorganic Chemistry . Find out more .
Author Notes
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 |
| Part 1 Methods |
| Calculation of Bonding PropertiesGernot Frenking and Moritz von Hopffgarden |
| Determining Transition States in Bioinorganic ReactionsMarcus Lundberg and Keiji Morokuma |
| Quantum Mechanical/Molecular Mechanical (QM/MM) Methods and Applications in Bioinorganic ChemistryUlf Ryde |
| Ab initio and Semiempirical MethodsSerge I. Gorelsky |
| Spectroscopic Properties of Proten-Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) ApproachesMahesh Sundararajan and Christoph Riplinger and Maylis Orio and 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 ApplicationsMartin Kaupp and Michael Bühl |
| 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 MoleculesNicolai Lehnert |
| Molecular Mechanics in Bioinorganic ChemistryRobert J. Deeth |
| Multiconfigurational Quantum Mechanics (QM) for Heavy Element CompoundsBjörn O. Roos |
| Approximate Density Functionals: Which Should I Choose?Dmitrij Rappoport and Nathan R. M. Crawford and Filipp Furche and Kieron Burke |
| Spin Contamination in Inorganic Chemistry CalculationsJason L. Sonnerberg and H. Bernhard Schlegel and Hrant P. Hratchian |
| Gaussian Basis Sets for Quantum Mechanical (QM) CalculationsKirk A. Peterson |
| Part 2 Case Studies - Bioinorganic |
| Modeling Metalloenzymes with Density Functional and Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Calculations: Progress and ChallengesRichard A. Friesner |
| Broken Symmetry States of Iron-Sulfur ClustersLouis Noodleman and David A. Case |
| Water Oxidation by the Manganese Cluster in PhotosynthesisPer E. M. Siegbahn |
| Nature of the Catecholate-Fe(III) Bond: High Affinity Binding and Substrate Activation in Bioinorganic ChemistryEdward I. Solomon and Monita Y. M. Pau and Rosalie K. Hocking |
| Computational Studies: B 12 |
| Cofactors and Their Interaction with Enzyme Active SitesThomas C. Brunold |
| Reaction Coordinate of Pyranopterin Molybdenum EnzymesMartin L. Kirk and Sushilla Knottenbelt and Abebe Habtegabre |
| Electronic Structure Calculations: Dinitrogen Reduction in Nitrogenase and Synthetic Model SystemsFelix Tuczek |
| Hydrogenases: Theoretical Investigations Towards Bioinspired H 2 |
| Production and ActivationMaurizio Bruschi and Giuseppe Zampella and Claudio Grego and Luca Bertini and Piercarlo Fantucci and Luca De Gioia |
| Computational Studies: CisplatinYogita Mantri and Mu-Hyun Baik |
| Computational Methods: Modeling of Reactivity in Zn-Containing EnzymesJon I. Mujika and Adrian J. Mulholland and Jeremy N. Harvey |
| Combined Density Functional Theory (DFT) and Electrostatics Study of the Proton Pumping Mechanism in Cytochrome c OxidaseJason Quenneville and Dragan M. Popovic and Alexei A. Stuchebrukhov |
| Computational Studies: Proton/Water Coupling to Metal in Biological Reaction MechanismsY. Bu and R. I. Cukier |
| Computational Studies: Chemical Evolution of Metal SitesKasper P. Jensen |
| Part 3 Case Studies - Inorganic |
| Electronic Structure Calculations: Transition Metal-NO ComplexesAbhik Ghosh and Jeanet Conradie and Kathrin H. Hopmann |
| Structural Origins of Noninnocent Coordination ChemistryRobert K. Szilagyi |
| Electronic Structure of Metal-Metal BondsJohn E. McGrady |
| Computational Methods: Transition Metal ClustersRégis Gautier and Jean-François Halet and Jean-Yves Saillard |
| Computational Methods: HeteropolyoxoanionsJosep M. Poblet and Xavier López |
| Electronic Structure Calculations: Metal CarbonylsChantal Daniel |
| Potential Energy Surfaces for Metal-Assisted Chemical ReactionsTiziana Marino and Maria del Carmen Michelini and Nino Russo and Emilia Sicilia and Marirosa Toscano |
| Computational Methods: Lanthanides and ActinidesM. Dolg and X. Cao |
| Spin-Orbit Coupling: Effects in Heavy Element ChemistryNikolas Kaltsoyannis |
| Noble Gas Compounds: Reliable Computational MethodsDavid A. Dixon |
| Computational Studies: BoranesOottikkal Shameema and Eluvathingal D. Jemmis |
| Multiple Aromaticity, Multiple Antiaromaticity, and Conflicting Aromaticity in Inorganic SystemsDmitry Yu. Zubarev and Aledander I. Boldyrev |
| Theoretical Aspects of Main Group Multiple Bonded SystemsIoan Silaghi-Dumitrescu and Petronela Petrar and Gabriela Nemes and R. Bruce King |
| Index |
