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 |
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Pages (from-to) | 2189-2191 |
Number of pages | 3 |
Journal | Chemical Communications |
Volume | 48 |
Issue number | 16 |
DOIs | |
State | Published - 26 Jan 2012 |