Acta Chimica Sinica ›› 1995, Vol. 53 ›› Issue (11): 1060-1064. Previous Articles     Next Articles

Original Articles

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

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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