Computer-generated high-valent iron-oxo and manganese-oxo species with polyoxometalate ligands: How do they compare with the iron-oxo active species of heme enzymes?

被引：58

作者：

de Visser, SP

Kumar, D

Neumann, R ^{[1
]}

Shaik, S

机构：

[1] Weizmann Inst Sci, Dept Organ Chem, IL-76100 Rehovot, Israel

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

[3] Hebrew Univ Jerusalem, LIse Meitnew Minerva Ctr Computat Quantum Chem, IL-91904 Jerusalem, Israel

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2004年 / 43卷 / 42期

关键词：

cytochrome P450; density functional calculations; metalloporphyrins; oxidation; polyoxometalates;

D O I：

10.1002/anie.200453867

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structure and reactivity of high-valent FeVO and Mn VIO oxidation catalysts containing a polyoxometalate [PW 11O39]7- lacunary ligand (2) have been investigated by a computational study. Calculations have demonstrated there is an intriguing analogy between these species and the active species (1) of the enzyme cytochrome P450 (see scheme).

引用

页码：5661 / 5665

页数：5

共 26 条

[1] A density functional study of O-O bond cleavage for a biomimetic non-heme iron complex demonstrating an FeV-intermediate [J].