Theoretical investigation of C--H hydroxylation by (N4Py)Fe(IV)=O(2+): an oxidant more powerful than P450?
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.
Kumar
Devesh
D
Department of Organic Chemistry and the Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem, 91904 Jerusalem, Israel.
Hirao
Hajime
H
Que
Lawrence
L
Shaik
Sason
S
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
D058085:Iron Compounds; C431844:N4Py compound; D016877:Oxidants; D010087:Oxides; D011725:Pyridines; D003577:Cytochrome P-450 Enzyme System