Electronic structure of CO - An exercise in modern chemical bonding theory

被引：119

作者：

Frenking, Gernot ^{[1
]}

Loschen, Christoph

Krapp, Andreas

Fau, Stefan

Strauss, Steven H.

机构：

[1] Univ Marburg, Fachbereich Chem, D-35032 Marburg, Germany

[2] Colorado State Univ, Dept Chem, Ft Collins, CO 80523 USA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2007年 / 28卷 / 01期

关键词：

carbon monoxide; bonding analysis; dipole moment;

D O I：

10.1002/jcc.20477

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This paper discusses recent progress that has been made in the understanding of the electronic structure and bonding situation of carbon monoxide which was analyzed using modern quantum chemical methods. The new results are compared with standard models of chemical bonding. The electronic charge distribution and the dipole moment, the nature of the HOMO and the bond dissociation energy are discussed in detail. (C) 2006 Wiley Periodicals, Inc.

引用

页码：117 / 126

页数：10

共 43 条

[11]

2-T

[12] Structure and bonding of the transition-metal carbonyl complexes M(CO)(5)L (M=Cr, Mo, W) and M(CO)(3)L (M=Ni, Pd, Pt; L=CO, SiO, CS, N-2, NO+, CN-, NC-, HCCH, CCH2, CH2, CF2, H-2) [J].