Comparison of High-Spin and Low-Spin Nonheme FeIII–OOH Complexes in O–O Bond Homolysis and H-Atom Abstraction Reactivities
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چکیده
منابع مشابه
Nonheme iron-oxo and -superoxo reactivities: O2 binding and spin inversion probability matter.
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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ژورنال
عنوان ژورنال: Journal of the American Chemical Society
سال: 2013
ISSN: 0002-7863,1520-5126
DOI: 10.1021/ja400183g