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Nonheme iron-oxo and -superoxo reactivities: O 2 binding and spin inversion probability matter

Title
Nonheme iron-oxo and -superoxo reactivities: O 2 binding and spin inversion probability matter
Authors
Cho K.-B.Chen H.Janardanan D.De Visser S.P.Shaik S.Nam W.
Ewha Authors
남원우
SCOPUS Author ID
남원우scopus
Issue Date
2012
Journal Title
Chemical Communications
ISSN
1359-7345JCR Link
Citation
vol. 48, no. 16, pp. 2189 - 2191
Indexed
SCI; SCIE; SCOPUS WOS scopus
Abstract
DFT calculated barriers for C-H activation of 1,4-cyclohexadiene by nonheme iron(iv)-oxo and iron(iii)-superoxo species show that the experimental trends can be explained if the spin inversion probability of the TMC iron(iv)-oxo is assumed to be poor. Also, the TMC iron(iii)-superoxo reaction proceeds with an endothermic O 2-binding energy followed by an intrinsically reactive quintet state. © 2012 The Royal Society of Chemistry.
DOI
10.1039/c2cc17610f
Appears in Collections:
자연과학대학 > 화학·나노과학전공 > Journal papers
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