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

Chemistry (Twin Cities)

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

182 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 (US)
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 - Jun 8 2005

Access

10.1021/ja0512428

OpenUrl availability

Full text

Cite this

@article{740b2d1cb99145e2893d7c84fc3edc92,

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.",

author = "Devesh Kumar and Hajime Hirao and Lawrence Que and Sason Shaik",

year = "2005",

month = jun,

day = "8",

doi = "10.1021/ja0512428",

language = "English (US)",

volume = "127",

pages = "8026--8027",

journal = "Journal of the American Chemical Society",

issn = "0002-7863",

publisher = "American Chemical Society",

number = "22",

}

TY - JOUR

T1 - Theoretical investigation of C-H hydroxylation by (N4Py)Fe IV=O2+

T2 - An oxidant more powerful than P450?

AU - Kumar, Devesh

AU - Hirao, Hajime

AU - Que, Lawrence

AU - Shaik, Sason

PY - 2005/6/8

Y1 - 2005/6/8

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=20444394795&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=20444394795&partnerID=8YFLogxK

U2 - 10.1021/ja0512428

DO - 10.1021/ja0512428

M3 - Article

C2 - 15926822

AN - SCOPUS:20444394795

SN - 0002-7863

VL - 127

SP - 8026

EP - 8027

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 22

ER -

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

Abstract

Access

OpenUrl availability

Other files and links

Fingerprint

Cite this