Ab initio study of the complexes of first-row transition-metal ions with CH, CH2, and CH3

被引：5

作者：

Li, JH ^{[1
]}

Feng, DC

Feng, SY

机构：

[1] Shandong Univ, Coll Chem, Jinan 250100, Peoples R China

[2] Shandong Univ, Inst New Mat, Jinan 250100, Peoples R China

来源：

SCIENCE IN CHINA SERIES B-CHEMISTRY | 1999年 / 42卷 / 03期

基金：

中国国家自然科学基金;

关键词：

transition-metal ion complex; bond dissociation energy; ab initio calculation;

D O I：

10.1007/BF02874244

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The geometries and bonding characteristics of the complexes of the first-row transition-metal ions with CH, CH2 and CH3 were investigated by ab initio molecular orbital theory. MCH+ and MCH2+; are linear and coplanar, respectively. Both of them are with obvious treble or double bond characteristics, but these multiple bonds are mostly "imperfect". The calculated bond dissociation energies of C-M+,C=M+ and C=M+ are mostly close to the experimental values, and appear in similar periodic trends from Sc to Zn.

引用

收藏

页码：283 / 289

页数：7

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