Počet záznamů: 1

Mono- and binuclear non-heme iron chemistry from a theoretical perspective

SYSNO ASEP	0463791
Druh ASEP	J - Článek v odborném periodiku
Zařazení RIV	J - Článek v odborném periodiku
Poddruh J	Článek ve WOS
Název	Mono- and binuclear non-heme iron chemistry from a theoretical perspective
Tvůrce(i)	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, ORCID}
Zdroj.dok.	Journal of Biological Inorganic Chemistry. - : Springer - ISSN 0949-8257 Roč. 21, 5/6 (2016), s. 619-644
Poč.str.	26 s.
Jazyk dok.	eng - angličtina
Země vyd.	DE - Německo
Klíč. slova	non-heme iron ; density functional theory ; multireference methods ; dioxygen activation ; reactivity
Vědní obor RIV	CF - Fyzikální chemie a teoretická chemie
CEP	GJ15-10279Y GA ČR - Grantová agentura ČR
	GA14-31419S GA ČR - Grantová agentura ČR
	GA15-19143S GA ČR - Grantová agentura ČR
Institucionální podpora	UOCHB-X - RVO:61388963 ; UFCH-W - RVO:61388955
UT WOS	000382127000005
EID SCOPUS	84970006674
DOI	10.1007/s00775-016-1357-8
Anotace	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.
Pracoviště	Ústav organické chemie a biochemie
Kontakt	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Rok sběru	2017

Počet záznamů: 1