Theoretical investigation of C-H hydroxylation by (N4Py)FeIV=O2+ :: An oxidant more powerful than p450?

被引：174

作者：

Kumar, D

Hirao, H

Que, L

Shaik, S ^{[1
]}

机构：

[1] Hebrew Univ Jerusalem, Dept Organ Chem, IL-91904 Jerusalem, Israel

[2] Hebrew Univ Jerusalem, Lise Meitner Minerva Ctr Computat Quantum Chem, IL-91904 Jerusalem, Israel

[3] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA

[4] Univ Minnesota, Ctr Met Biocatalysis, Minneapolis, MN 55455 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2005年 / 127卷 / 22期

关键词：

D O I：

10.1021/ja0512428

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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. Copyright © 2005 American Chemical Society.

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页码：8026 / 8027

页数：2

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