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.

Leseprobe

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 Bühl). 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 (Björn 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. Popovic 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). ...