Theoretical Investigation of C−H Hydroxylation by (N4Py)FeIVO2+: An Oxidant More Powerful than P450?
- 14 May 2005
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 127 (22), 8026-8027
- https://doi.org/10.1021/ja0512428
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.Keywords
This publication has 20 references indexed in Scilit:
- Comparison of FeIVO Heme and Non‐heme Species: Electronic Structures, Bonding, and ReactivitiesAngewandte Chemie-International Edition, 2005
- Systematic study of vibrational frequencies calculated with the self‐consistent charge density functional tight‐binding methodJournal of Computational Chemistry, 2004
- Quantum Mechanical/Molecular Mechanical Investigation of the Mechanism of C−H Hydroxylation of Camphor by Cytochrome P450cam: Theory Supports a Two-State Rebound MechanismJournal of the American Chemical Society, 2004
- The “Rebound Controversy”: An Overview and Theoretical Modeling of the Rebound Step in C−H Hydroxylation by Cytochrome P450European Journal of Inorganic Chemistry, 2004
- Active Species of Horseradish Peroxidase (HRP) and Cytochrome P450: Two Electronic ChameleonsJournal of the American Chemical Society, 2003
- First Direct Evidence for Stereospecific Olefin Epoxidation and Alkane Hydroxylation by an Oxoiron(IV) Porphyrin ComplexJournal of the American Chemical Society, 2003
- The Catalytic Pathway of Cytochrome P450cam at Atomic ResolutionScience, 2000
- Heme-Containing OxygenasesChemical Reviews, 1996
- Preparation and Reactivity of Oxoiron(IV) PorphyrinsInorganic Chemistry, 1994
- Key elements of the chemistry of cytochrome P-450: The oxygen rebound mechanismPublished by American Chemical Society (ACS) ,1985