Issue 16, 2012
From the journal:

Chemical Communications

Nonheme iron-oxo and -superoxo reactivities: O2 binding and spin inversion probability matter†

Kyung-Bin Cho,a   Hui Chen,b   Deepa Janardanan,c   Sam P. de Visser,d   Sason Shaik*c  and  Wonwoo Nam*a  

* Corresponding authors

a Dept of Bioinspired Chemistry, Ewha Womans University, Seoul 120-750, Korea
E-mail: wwnam@ewha.ac.kr
Fax: +82-2-3277-4441
Tel: +82-2-3277-2392

b CAS Key Laboratory of Photochemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing, China
E-mail: chenh@iccas.ac.cn

c Institute of Chemistry and The Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem, 91904 Jerusalem, Israel
E-mail: sason@yfaat.ch.huji.ac.il
Fax: +972-2-6584680
Tel: +972-2-6585909

d Manchester Interdisciplinary Biocenter and School of Chemical Engineering and Analytical Science, The University of Manchester, Manchester, UK
E-mail: sam.devisser@manchester.ac.uk

Abstract

DFT calculated barriers for C–H activation of 1,4-cyclohexadiene by nonheme iron(IV)-oxo and iron(III)-superoxo species show that the experimental trends can be explained if the spin inversion probability of the TMC iron(IV)-oxo is assumed to be poor. Also, the TMC iron(III)-superoxo reaction proceeds with an endothermic O2-binding energy followed by an intrinsically reactive quintet state.

Graphical abstract: Nonheme iron-oxo and -superoxo reactivities: O2 binding and spin inversion probability matter

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Article information

DOI
https://doi.org/10.1039/C2CC17610F
Article type
Communication
Submitted
06 Dec 2011
Accepted
20 Dec 2011
First published
03 Jan 2012

Chem. Commun., 2012,48, 2189-2191

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Nonheme iron-oxo and -superoxo reactivities: O2 binding and spin inversion probability matter

K. Cho, H. Chen, D. Janardanan, S. P. de Visser, S. Shaik and W. Nam, Chem. Commun., 2012, 48, 2189 DOI: 10.1039/C2CC17610F

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