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

被引：0

作者：

Jihai Li

Dacheng Feng

Shengyu Feng

机构：

[1] Shandong University,Chemistry College

[2] Shandong University,Institute of New Materials

来源：

Science in China Series B: Chemistry | 1999年 / 42卷

关键词：

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

D O I：

暂无

中图分类号：

学科分类号：

摘要：

The geometries and bonding characteristics of the complexes of the first-row transition-metal ions with CH, CH2 and CH3 were investigated byab 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[graphic not available: see fulltext], and[graphic not available: see fulltext] are mostly close to the experimental values, and appear in similar periodic trends from Sc to Zn.

引用

页码：283 / 289

页数：6

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