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

doi:10.1039/c2cc17610f

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

Department of Chemistry & Nanoscience

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	2189-2191
Number of pages	3
Journal	Chemical Communications
Volume	48
Issue number	16
DOIs	https://doi.org/10.1039/c2cc17610f
State	Published - 26 Jan 2012

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title = "Nonheme iron-oxo and -superoxo reactivities: O2 binding and spin inversion probability matter",

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.",

author = "Cho, \{Kyung Bin\} and Hui Chen and Deepa Janardanan and \{de Visser\}, \{Sam P.\} and Sason Shaik and Wonwoo Nam",

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T2 - O2 binding and spin inversion probability matter

AU - Cho, Kyung Bin

AU - Chen, Hui

AU - Janardanan, Deepa

AU - de Visser, Sam P.

AU - Shaik, Sason

AU - Nam, Wonwoo

PY - 2012/1/26

Y1 - 2012/1/26

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/84863011538

U2 - 10.1039/c2cc17610f

DO - 10.1039/c2cc17610f

M3 - Article

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AN - SCOPUS:84863011538

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SP - 2189

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JO - Chemical Communications

JF - Chemical Communications

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ER -

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

Abstract

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