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Mechanism of benzene hydroxylation by high-valent bare FeIV[double bond, length as m-dash]O2+: explicit electronic structure analysis

Ji-Lai Li,*a   Xiang Zhangb and   Xu-Ri Huanga  
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a
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China
E-mail: jilai@jlu.edu.cn, huangxr@jlu.edu.cn;
Fax: (+)86-431/88499721
b
School of Chemistry and Materials Science, Shanxi Normal University, Linfen 041004, People's Republic of China
Phys. Chem. Chem. Phys., 2012,14, 246-256

DOI: 10.1039/C1CP22187F
Received 03 Jul 2011, Accepted 14 Oct 2011
First published online 09 Nov 2011
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