Novel transition metal multiple bonding - myth or reality? A computational study of boryl complexes

被引：19

作者：

Cundari, TR ^{[1
]}

Zhao, Y ^{[1
]}

机构：

[1] Memphis State Univ, Computat Res Mat Inst, CROMIUM, Dept Chem, Memphis, TN 38152 USA

来源：

INORGANICA CHIMICA ACTA | 2003年 / 345卷

基金：

美国国家科学基金会;

关键词：

ab initio study; boryl complexes; metal multiple bonding;

D O I：

10.1016/S0020-1693(02)01297-5

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

A computational investigation of coordinatively saturated transition metal boryl (LnM-BR2) complexes is reported. A combination of semiempirical quantum mechanics, ab initio quantum mechanics (Hartree Fock and density functional methods), and hybrid quantum mechanics/molecular mechanics are employed to investigate the structure and bonding of boryl complexes, in particular the extent of metal-boron Tu bonding. It is concluded on the basis of calculated geometries, energies, spectroscopy and bonding analyses that for the boryl complexes studied, which cover a wide range of the important experimental prototypes, that metal-boron n bonding is small to insignificant. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：70 / 80

页数：11

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