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

Abstract

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

CLC Number:

O627

Cite this article

YI XIANGHUI;LI LEMIN;XU GUANGXIAN. Covalences of Be in CpBeX(X=H, Cl, Br, CH3, C≡CH, ...) and Cp2Be[J]. Acta Chimica Sinica, 1995, 53(11): 1060-1064.

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