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Computational study into O–O bond formation on a mononuclear non‐heme iron center

Titelangaben

Yeh, Chieh-Chih ; Hörner, Gerald ; de Visser, Samuel:
Computational study into O–O bond formation on a mononuclear non‐heme iron center.
In: European Journal of Inorganic Chemistry. Bd. 2020 (2020) Heft 27 . - S. 2573-2581.
ISSN 1099-0682
DOI: https://doi.org/10.1002/ejic.202000321

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Projektfinanzierung: Deutsche Forschungsgemeinschaft

Abstract

Cleavage and formation of the O‒O bond in dioxygen is among the most important metal‐dependent processes in Nature. The former process has been mimicked structurally and functionally with a number of biomimetic iron complexes. The reverse process, namely the dioxygen bond formation, however, appears unfavorable with iron. Over the years many attempts have been made to oxidize water on a mononuclear iron center through reactions with peroxide. In this work we present a computational study focused on the mechanism of dioxygen formation on two mononuclear non‐heme iron(IV)‐oxo species upon addition of peracid (m‐chloroperbenzoic acid, mCPBA). A range of test reactions and sequences are analyzed with thermochemical cycles with respect to the thermodynamic and kinetic feasibility of product formation. The work shows that iron‐borne O‒O bond formation through peracid attack at FeIVO indeed is feasible through two competing pathways. These are initiated by homolytic inner‐sphere splitting of the RC(O)OO‐H and the RC(O)O‐OH bond in the peracid, respectively.

Weitere Angaben

Publikationsform: Artikel in einer Zeitschrift
Begutachteter Beitrag: Ja
Institutionen der Universität: Fakultäten > Fakultät für Biologie, Chemie und Geowissenschaften > Fachgruppe Chemie > Professur Anorganische Chemie IV
Fakultäten > Fakultät für Biologie, Chemie und Geowissenschaften > Fachgruppe Chemie > Professur Anorganische Chemie IV > Professur Anorganische Chemie IV - Univ.-Prof. Dr. Birgit Weber
Fakultäten
Fakultäten > Fakultät für Biologie, Chemie und Geowissenschaften
Fakultäten > Fakultät für Biologie, Chemie und Geowissenschaften > Fachgruppe Chemie
Titel an der UBT entstanden: Ja
Themengebiete aus DDC: 500 Naturwissenschaften und Mathematik > 540 Chemie
Eingestellt am: 25 Jun 2020 07:01
Letzte Änderung: 25 Okt 2022 13:51
URI: https://eref.uni-bayreuth.de/id/eprint/55615