Molecular orbital and DFT studies on water exchange mechanisms of metal ions

被引：88

作者：

Erras-Hanauer, H

Clark, T

van Eldik, R

机构：

[1] Univ Erlangen Nurnberg, Comp Chem Ctr, D-91052 Erlangen, Germany

[2] Univ Erlangen Nurnberg, Inst Inorgan Chem, D-91058 Erlangen, Germany

来源：

COORDINATION CHEMISTRY REVIEWS | 2003年 / 238卷

关键词：

molecular orbital; DFT studies; water exchange mechanisms;

D O I：

10.1016/S0010-8545(02)00296-5

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

An overview of recent molecular orbital theory and density functional theory studies on water exchange reactions of metal ions and complexes in solution is presented. The different theoretical techniques used are reviewed and representative examples are discussed. The mechanistic insight gained is discussed in reference to available experimental data and the predictive nature of the applied techniques is highlighted. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：233 / 253

页数：21

共 141 条

[1] Evaluation of the semiempirical PM3(tm) method for modeling high- and low-spin nickel(II) complexes of an extended series of tetraaza macrocycles [J].