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

Title
A mononuclear nonheme iron(IV)-oxo complex which is more reactive than cytochrome P450 model compound I
Authors
Seo M.S.Kim N.H.Cho K.-B.So J.E.Park S.K.Clemancey M.Garcia-Serres R.Latour J.-M.Shaik S.Nam W.
Ewha Authors
남원우서미숙
SCOPUS Author ID
남원우scopus
Issue Date
2011
Journal Title
Chemical Science
ISSN
2041-6520JCR Link
Citation
vol. 2, no. 6, pp. 1039 - 1045
Indexed
SCI; SCIE; SCOPUS WOS scopus
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. © The Royal Society of Chemistry 2011.
DOI
10.1039/c1sc00062d
Appears in Collections:
자연과학대학 > 화학·나노과학전공 > Journal papers
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