Issue 25, 2010
From the journal:

Chemical Communications

Theoretical predictions of a highly reactive non-heme Fe(iv)[double bond, length as m-dash]O complex with a high-spin ground state†

Kyung-Bin Cho,a   Sason Shaik*b  and  Wonwoo Nam*a  

* Corresponding authors

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

b 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

Abstract

Computations show that a non-heme iron(IV)–oxo complex with a trigonal bipyramidal structure, [(Me6TREN)FeIV[double bond, length as m-dash]O]2+, has a quintet ground state and a low activation barrier for H-abstraction from cyclohexane, whereas its ruthenium analogue, [(Me6TREN)RuIV[double bond, length as m-dash]O]2+, has a triplet ground state and a high H-abstraction barrier.

Graphical abstract: Theoretical predictions of a highly reactive non-heme Fe(iv) [[double bond, length as m-dash]] O complex with a high-spin ground state

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Article information

DOI
https://doi.org/10.1039/C0CC00292E
Article type
Communication
Submitted
09 Mar 2010
Accepted
23 Apr 2010
First published
18 May 2010

Chem. Commun., 2010,46, 4511-4513

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Theoretical predictions of a highly reactive non-heme Fe(IV)[double bond, length as m-dash]O complex with a high-spin ground state

K. Cho, S. Shaik and W. Nam, Chem. Commun., 2010, 46, 4511 DOI: 10.1039/C0CC00292E

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