Theoretical investigation of C-H hydroxylation by (N4Py)Fe IV=O2+: An oxidant more powerful than P450?

Devesh Kumar; Hajime Hirao; Lawrence Que; Sason Shaik

doi:10.1021/ja0512428

Theoretical investigation of C-H hydroxylation by (N4Py)Fe ^IV=O²⁺: An oxidant more powerful than P450?

Devesh Kumar
, Hajime Hirao
, Lawrence Que
, Sason Shaik^*

^*Corresponding author for this work

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

195 Scopus citations

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.

Original language	English
Pages (from-to)	8026-8027
Number of pages	2
Journal	Journal of the American Chemical Society
Volume	127
Issue number	22
DOIs	https://doi.org/10.1021/ja0512428
State	Published - 8 Jun 2005

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10.1021/ja0512428

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title = "Theoretical investigation of C-H hydroxylation by (N4Py)Fe IV=O2+: 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.",

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AU - Shaik, Sason

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AB - 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.

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Theoretical investigation of C-H hydroxylation by (N4Py)Fe ^IV=O²⁺: An oxidant more powerful than P450?

Abstract

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