Theoretical Investigation of C−H Hydroxylation by (N4Py)Fe^IVO²⁺: An Oxidant More Powerful than P450?

Abstract

DFT calculations of C-H hydroxylation by a synthetic nonheme oxoiron(IV) oxidant supported by a neutral pentadentate N5 ligand show that this reagent is intrinsically more reactive than compound I of P450. This nonheme iron oxidant is predicted to exhibit stereoselective reactions, strong solvent effect, and involve multistate reactivity with spin-state crossing.