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