Nonheme iron-oxo and -superoxo reactivities: O2 binding and spin inversion probability matter.
نویسندگان
چکیده
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.
منابع مشابه
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ورودعنوان ژورنال:
- Chemical communications
دوره 48 16 شماره
صفحات -
تاریخ انتشار 2012