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Nonheme iron-oxo and -superoxo reactivities: O2 binding and spin inversion probability matter
Authors:Cho Kyung-Bin  Chen Hui  Janardanan Deepa  de Visser Sam P  Shaik Sason  Nam Wonwoo
Institution:Dept of Bioinspired Chemistry, Ewha Womans University, Seoul 120-750, Korea.
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.
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