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Mono- and binuclear non-heme iron chemistry from a theoretical perspective
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SYSNO ASEP 0463791 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Mono- and binuclear non-heme iron chemistry from a theoretical perspective Author(s) Rokob, T. A. (HU)
Chalupský, Jakub (UOCHB-X) RID, ORCID
Bím, Daniel (UOCHB-X) ORCID, RID
Andrikopoulos, Prokopis C. (UOCHB-X)
Srnec, Martin (UFCH-W) RID, ORCID
Rulíšek, Lubomír (UOCHB-X) RID, ORCIDSource Title Journal of Biological Inorganic Chemistry. - : Springer - ISSN 0949-8257
Roč. 21, 5/6 (2016), s. 619-644Number of pages 26 s. Language eng - English Country DE - Germany Keywords non-heme iron ; density functional theory ; multireference methods ; dioxygen activation ; reactivity Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GJ15-10279Y GA ČR - Czech Science Foundation (CSF) GA14-31419S GA ČR - Czech Science Foundation (CSF) GA15-19143S GA ČR - Czech Science Foundation (CSF) Institutional support UOCHB-X - RVO:61388963 ; UFCH-W - RVO:61388955 UT WOS 000382127000005 EID SCOPUS 84970006674 DOI 10.1007/s00775-016-1357-8 Annotation In this minireview, we provide an account of the current state-of-the-art developments in the area of mono- and binuclear non-heme enzymes (NHFe and NHFe2) and the smaller NHFe(2) synthetic models, mostly from a theoretical and computational perspective. The sheer complexity, and at the same time the beauty, of the NHFe(2) world represents a challenge for experimental as well as theoretical methods. We emphasize that the concerted progress on both theoretical and experimental side is a conditio sine qua non for future understanding, exploration and utilization of the NHFe(2) systems. After briefly discussing the current challenges and advances in the computational methodology, we review the recent spectroscopic and computational studies of NHFe(2) enzymatic and inorganic systems and highlight the correlations between various experimental data (spectroscopic, kinetic, thermodynamic, electrochemical) and computations. Throughout, we attempt to keep in mind the most fascinating and attractive phenomenon in the NHFe(2) chemistry, which is the fact that despite the strong oxidative power of many reactive intermediates, the NHFe(2) enzymes perform catalysis with high selectivity. We conclude with our personal viewpoint and hope that further developments in quantum chemistry and especially in the field of multireference wave function methods are needed to have a solid theoretical basis for the NHFe(2) studies, mostly by providing benchmarking and calibration of the computationally efficient and easy-to-use DFT methods. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2017
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