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

Title data

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

Official URL: Volltext

Project information

Project financing: Deutsche Forschungsgemeinschaft

Abstract in another language

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.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Inorganic Chemistry IV
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Inorganic Chemistry IV > Chair Inorganic Chemistry IV - Univ.-Prof. Dr. Birgit Weber
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 540 Chemistry
Date Deposited: 25 Jun 2020 07:01
Last Modified: 25 Jun 2020 07:01
URI: https://eref.uni-bayreuth.de/id/eprint/55615