| Ab initio study of the complexes of first-row transition-metal ions with CH, CH_2, and CH_3 |
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| 作者姓名： | 李吉海 冯大诚 冯圣玉 |
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| 作者单位： | LI Jihai FENG Dacheng
(Chemistry College，Shandong University，Ji' nan 250100，China)
FENG Shengyu
(Institute of New Materials，Shandong University，Ji'nan 250100，China) |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant No. 29170070) |
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| 摘 要： | The geometries and bonding characteristics of the complexes of the first-row transition-metal ions with CH, CH_2 and CH_3 were investigated by ab initio molecular orbital theory. MCH~ and MCH_2~ are linear and coplanar, re spectively. Both of them are with obvious treble or double bond characteristics, but these multiple bonds are mostly "im perfect". The calculated bond dissociation energies of C--M~ , C=M~ and C≡M~ are mostly close to the experi mental values, and appear in similar periodic trends from Sc to Zn.
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Ab initio study of the complexes of first-row transition-metal ions with CH, CH_2, and CH_3 |
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| LI Jihai FENG Dacheng.Ab initio study of the complexes of first-row transition-metal ions with CH, CH_2, and CH_3[J].Science in China(Chemistry),1999(3). |
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| Authors: | LI Jihai FENG Dacheng |
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| Abstract: | 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. |
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| Keywords: | transition-metal ion complex bond dissociation energy ab inilio calculation |
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