A mononuclear nonheme iron(IV)-oxo complex which is more reactive than cytochrome P450 model compound I

Mi Sook Seo, Nam Hee Kim, Kyung Bin Cho, Jeong Eun So, Seon Kyung Park, Martin Clémancey, Ricardo Garcia-Serres, Jean Marc Latour, Sason Shaik, Wonwoo Nam

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151 Scopus citations

Abstract

A highly reactive mononuclear nonheme iron(IV)-oxo complex with a low-spin (S = 1) triplet ground state in both C-H bond activation and oxo transfer reactions is reported; this nonheme iron(IV)-oxo complex is more reactive than an iron(IV)-oxo porphyrin π-cation radical (i.e., a model of cytochrome P450 compound I) and is the most reactive species in kinetic studies among nonheme iron(IV)-oxo complexes reported so far. DFT calculations support the experimental results with extremely low activation barriers in the C-H bond activation of cyclohexane and 1,4-cyclohexadiene. The DFT calculations reveal that the S = 1 state is set up to easily lead to the highly reactive S = 2 high-spin iron(IV)-oxo species.

Original languageEnglish
Pages (from-to)1039-1045
Number of pages7
JournalChemical Science
Volume2
Issue number6
DOIs
StatePublished - Jun 2011

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