title: Theoretical investigation of C--H hydroxylation by (N4Py)Fe(IV)=O(2+): 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.
authors.affiliation: Department of Organic Chemistry and the Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem, 91904 Jerusalem, Israel.
authors.forename: Devesh
authors.initials: D
authors.lastname: Kumar
authors.forename: Hajime
authors.initials: H
authors.lastname: Hirao
authors.forename: Lawrence
authors.initials: L
authors.lastname: Que
authors.forename: Sason
authors.initials: S
authors.lastname: Shaik
mesh_terms: D003577:Cytochrome P-450 Enzyme System / Q000737:chemistry*; D006900:Hydroxylation; D058085:Iron Compounds / Q000737:chemistry*; D008958:Models, Molecular; D016877:Oxidants / Q000737:chemistry*; D010087:Oxides / Q000737:chemistry*; D011725:Pyridines / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D058085:Iron Compounds; C431844:N4Py compound; D016877:Oxidants; D010087:Oxides; D011725:Pyridines; D003577:Cytochrome P-450 Enzyme System