Transition Metals in Coordination Environments: Computational Chemistry and Catalysis Viewpoints (Challenges and Advances in Computational Chemistry and Physics Book 29)

This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challenges for both theoretical and experimental studies. Written by an international group of recognized experts, the book reviews recent advances in computational modeling and discusses their interplay using experiments. It covers a broad range of topics, including advanced computational methods for transition metal systems; spectroscopic, electrochemical and catalytic properties of transition metals in coordination environments; metalloenzymes and biomimetic compounds; and spin-related phenomena. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in both fundamental and application-oriented research in the field of transition metal systems. Front Matter ....Pages i-xv The Electronic Determinants of Spin Crossover Described by Density Functional Theory (Kasper Planeta Kepp)....Pages 1-33 Anisotropic Magnetic Spin Interactions of Transition Metal Complexes and Metalloenzymes from Spectroscopy and Quantum Chemistry (Matthias Stein)....Pages 35-64 Non-covalent Interactions in Selected Transition Metal Complexes (Filip Sagan, Mariusz P. Mitoraj)....Pages 65-89 Applications of the Density Matrix Renormalization Group to Exchange-Coupled Transition Metal Systems (Vera Krewald, Dimitrios A. Pantazis)....Pages 91-120 New Strategies in Modeling Electronic Structures and Properties with Applications to Actinides (Aleksandra Leszczyk, Paweł Tecmer, Katharina Boguslawski)....Pages 121-160 Computational Versus Experimental Spectroscopy for Transition Metals (Maja Gruden, Wesley R. Browne, Marcel Swart, Carole Duboc)....Pages 161-183 Multiconfigurational Approach to X-ray Spectroscopy of Transition Metal Complexes (Marcus Lundberg, Mickaël G. Delcey)....Pages 185-217 Assessing Electronically Excited States of Cobalamins via Absorption Spectroscopy and Time-Dependent Density Functional Theory (Megan J. Toda, Pawel M. Kozlowski, Tadeusz Andruniów)....Pages 219-258 Photodeactivation Channels of Transition Metal Complexes: A Computational Chemistry Perspective (Daniel Escudero)....Pages 259-287 Mechanism and Kinetics in Homogeneous Catalysis: A Computational Viewpoint (Jeremy N. Harvey)....Pages 289-313 Computational Modelling of Structure and Catalytic Properties of Silica-Supported Group VI Transition Metal Oxide Species (Jarosław Handzlik)....Pages 315-344 Catalytic Properties of Selected Transition Metal Oxides—Computational Studies (Witold Piskorz, Filip Zasada)....Pages 345-408 Molecular Electrochemistry of Coordination Compounds—A Correlation Between Quantum Chemical Calculations and Experiment (Piotr P. Romańczyk, Stefan S. Kurek)....Pages 409-438 The Quest for Accurate Theoretical Models of Metalloenzymes: An Aid to Experiment (Matthew G. Quesne, Sam P. de Visser)....Pages 439-462 Applications of Computational Chemistry to Selected Problems of Transition-Metal Catalysis in Biological and Nonbiological Systems (Hajime Hirao)....Pages 463-486 How Metal Coordination in the Ca-, Ce-, and Eu-Containing Methanol Dehydrogenase Enzymes Can Influence the Catalysis: A Theoretical Point of View (Tiziana Marino, Mario Prejanò, Nino Russo)....Pages 487-501 Challenges in Modelling Metalloenzymes (Tomasz Borowski, Maciej Szaleniec)....Pages 503-525 Back Matter ....Pages 527-532