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化学学报
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化学学报 ›› 1995, Vol. 53 ›› Issue (11): 1060-1064. 上一篇    下一篇

研究论文

铍的夹心和半夹心化合物中铍原子的共价

义祥辉;黎乐民;徐光宪   

  1. 北京大学化学系
  • 发布日期:1995-11-15

Covalences of Be in CpBeX(X=H, Cl, Br, CH3, C≡CH, ...) and Cp2Be

YI XIANGHUI;LI LEMIN;XU GUANGXIAN   

  • Published:1995-11-15

PDF

476

被引次数

8

用DV-XαSCC方法和自然键轨道法研究了CpBeH和Cp2Be的电子结构和成键情况,进而根据作者之一提出的共价定义研究了CpBeX(X=H, Cl, Br, CH3, C≡CH, ...)和Cp2Be等化合物中铍原子的共价。结果表明, 在这些化合物中, 铍原子的共价均为6。

关键词: 环戊二烯 P, 铋化合物, 电子结构, 共价键, 夹心化合物

In this paper, the electronic structures of CpBeH and Cp2Be were studied with the methods of DV-XαSCC and natural bond orbitals (NBOs), and then the covalences of Be in CpBeX(X=H, Cl, Br, CH3, C≡CH, ...) and CP2Be were discussed on the basis of the new definition of covalence p[roposed by one of the authors. T hrough the analysis of the occupancies and components of NBOs, it is found that the cyclopentadienyl ring in CpBeX and one of the rings in Cp2Be are π -bonded, and the other ring (the slipped ring) in Cp2Be is bonded by the Be(1)─C(7)σ bond which has slightly delocalized to C(8), C(9), C(10), C(11). Thus the covalences of Be in all these compounds are 6.

Key words: CYCLOPENTADIENE P, BISMUTH COMPOUNDS, ELECTRONIC STRUCTURE, COVALENT BONDS, SANDWICH COMPOUNDS

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