Ab initio study of the complexes of first-row transition-metal ions with CH, CH_2, and CH_3

Ab initio study of the complexes of first-row transition-metal ions with CH, CH_2, and CH_3

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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. 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, 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.

作者李吉海冯大诚冯圣玉

出处《Science China Chemistry》 SCIE EI CAS 1999年第3期283-289,共7页 中国科学（化学英文版）

基金 Project supported by the National Natural Science Foundation of China (Grant No. 29170070)

关键词 TRANSITION-METAL ion complex BOND DISSOCIATION energy ab inilio calculation. transition-metal ion complex, bond dissociation energy, ab inilio calculation.

分类号 O621 [理学—有机化学]

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Science China Chemistry

1999年第3期

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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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