Transition metals in coordination environments : computational chemistry and catalysis viewpoints
著者
書誌事項
Transition metals in coordination environments : computational chemistry and catalysis viewpoints
（Challenges and advances in computational chemistry and physics / series editor, Jerzy Leszczynski, 29）
Springer, c2019
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注記
Includes bibliographical references and index
内容説明・目次
内容説明
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.
目次
1. Review of the current status of knowledge in the field of recent achievements in computational modeling and their interplay with experiment 2. Density matrix renormalization group (DMRG): An emerging method in bioinorganic chemistry, Lubomir Rulisek, Martin Srnec, Jakub Chalupsky 3. Approaching magnetic interactions in oligonuclear transition metal clusters with density matrix renormalization group, V. Krewald, D. A. Pantazis 4. New strategies in modelling electronic structures and properties in actinides, Katharina Boguslawsk 5. X-ray probes of electronic structure in transition metal complexes, Katharina Boguslawsk 6. Electronic spectroscopy of cobalamins studied with density functional theory, Tadeusz Andruniow 7. Spin magnetic properties of transition metal complexes, Matthias Stein 8. Computational studies of transition-metal catalysis in biological and non-biological settings, Hajime Hirao 9. The role of non-covalent interactions in metal complexes, Mariusz Mitoraj 10. Molecular electrochemistry of coordination compounds - a correlation between quantum-chemical calculations and experiment, Piotr Romanczyk, Stefan Kurek 11. Computational modelling of structure and catalytic properties of supported group VI transition metal oxide species, Jaroslaw Handzlik 12. Catalytic properties of TM in inorganic coordination environments, Witold Piskorz 13. Challenges in modeling metalloenzymes and their troubleshooting, Tomasz Borowski, Maciej Szaleniec 14. The quest for accurate theoretical models of metalloenzymes: an aid to experiment, Matthew G. Quesne and Sam P. de Visser 15. Metal coordination in the active sites of selected metalloenzymes: a theoretical point of view, Tiziana Marino 16. Metal - redox-active ligand cooperation in biomimetic transition metal compounds to exhibit metal-centered multi-electron reactivity, Balazs Pinter 17. Computational vs. experimental spectroscopy for transition-metals, Maja Gruden, Wesley R. Browne, Marcel Swart, Carole Duboc 18. The electronic determinants of spin crossover described by density functional theory, Kasper Kepp 19. Photodeactivation channels of transition metal complexes: a computational chemistry perspective, Daniel Escudero
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