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Does a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C–H bond oxidation by high-valent iron-oxo and -nitrido complexes

Caiyun Geng,a   Shengfa Ye*a and   Frank Neese*a  
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a
Max-Planck Institute for Chemical Energy Conversion, Stiftstr. 34-36, D-45470 Mülheim an der Ruhr, Germany
E-mail: shengfa.ye@cec.mpg.de, frank.neese@cec.mpg.de;
Fax: +49-208-306-3951 ;
Tel: +49-208-306-3880
Dalton Trans., 2014,43, 6079-6086

DOI: 10.1039/C3DT53051E
Received 29 Oct 2013, Accepted 08 Jan 2014
First published online 09 Jan 2014
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