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
收藏
页码：5661 / 5665
页数：5
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