A density functional theory study of the reaction of the biomimetic iron(II) complex of a tetradentate bispidine ligand with H2O2

被引：54

作者：

Comba, Peter ^{[1
]}

Rajaraman, Gopalan ^{[1
]}

Rohwer, Heidi ^{[1
]}

机构：

[1] Heidelberg Univ, Inst Anorgan Chem, D-69120 Heidelberg, Germany

来源：

INORGANIC CHEMISTRY | 2007年 / 46卷 / 10期

关键词：

D O I：

10.1021/ic061129y

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Three pathways for the reaction of bispidine-iron(II) complexes (where bispidine is a rigid tetradentate amine/pyridine ligand) with H2O2 have been studied by DFT calculations. For all oxidation states the high-spin and low-spin (intermediate-spin) forms have been optimized, and the computed data have been compared with the readily available experimental results. It is concluded that there is a direct conversion of the bispidine-iron(II)-hydrogen peroxide complex to the corresponding iron(IV)-dihydroxo compound, which is a novel possible oxidant for the dihydroxylation of olefins.

引用

页码：3826 / 3838

页数：13

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