Nonheme iron-oxo and -superoxo reactivities: O2 binding and spin inversion probability matter

Kyung Bin Cho, Hui Chen, Deepa Janardanan, Sam P. de Visser, Sason Shaik*, Wonwoo Nam

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

37 Scopus citations

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 O2-binding energy followed by an intrinsically reactive quintet state.

Original languageEnglish
Pages (from-to)2189-2191
Number of pages3
JournalChemical Communications
Volume48
Issue number16
DOIs
StatePublished - 26 Jan 2012

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