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.

Autorentext
Ewa Broclawik is a Professor Emeritus and former Full Professor at the Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences in Krakow, Poland. Her research interests focus on theoretical and applied quantum chemistry, in particular on the modeling of active sites in heterogeneous and enzymatic catalysis and on catalytic reaction mechanisms. Dr. Broclawik is the author of more than 180 publications, including 9 book chapters.   Tomasz Borowski is a Full Professor at the Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences. His research interests encompass computational chemistry, biochemistry, reaction mechanisms, metalloenzymes, and protein structure and dynamics. Dr. Borowski has published more than 60 research papers in refereed journals as well as 3 book chapters. Mariusz Rado is an Assistant Professor at Jagiellonian University, Krakow, Poland. His primary research interest is in quantum chemistry, especially its applications to transition metal complexes and active sites of metalloproteins, with a focus on electronic structure, spin-state energetics, metalligand interactions and connections to catalytic activity. Dr. Rado is the author of 30 publications, including 1 book chapter. 

Inhalt

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 Andruniów 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 Romaczyk, Stefan Kurek  11. Computational modelling of structure and catalytic properties of supported group VI transition metal oxide species, Jarosaw 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