物理化学学报 >> 1994, Vol. 10 >> Issue (03): 254-259.doi: 10.3866/PKU.WHXB19940312

研究论文 上一篇    下一篇

炔烃桥和氢桥铍化合物中铍原子的共价

义祥辉, 黎乐民, 徐光宪   

  1. 广西师范大学化学系，桂林 541004；北京大学化学系，北京 100871
  • 收稿日期:1992-12-05 修回日期:1993-02-25 发布日期:1994-03-15
  • 通讯作者:

Covalences of Be in [MeBe(C≡CMe)NMe3]2, [Be(C≡CR)2]n, [MeBeH·NMe3]2 and (BeH2)n

Yi Xiang-Hui, Li Le-Min, Xu Guang-Xian   

  1. Department of Chemistry, Guangxi Normal University, Guilin 541004; Department of Chemistry, Peking University, Beijing 100871
  • Received:1992-12-05 Revised:1993-02-25 Published:1994-03-15
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摘要：

根据作者之一提出的共价的新定义，用DV－X_αSCC和自然健轨道法研究了[MeBe(C≡CMe)NMe_3]_2，[Be(C≡CR)_2]_n，[MeBeH·NMe_3]及(BeH_2)_n等化合物中铍原子的共价．结果表明，在这几种化合物中铍原子的共价都是6．

关键词: 共价, 自然键轨道(法), [MeBe(C≡CMe)NMe3]2, [Be(C≡CR)2]n, [MeBeH?NMe3]2, (BeH2)n

Abstract:

In this paper, the electrouic structures of [MeBe(C≡CMe)NMe_3]_2 and [MeBeH·NMe_3]_2 were studied with the methods of DV-X_α SCC and natural bond or bitals(NBO), and then the covalences of Be in [MeBe(C≡CMe)NMe_3]_2, [Be(C≡CR)_2]_n, [MeBeH·NMe_3]_2 and (BeH_2)_n were discussed on the basis of the new definition of cova lence proposed by one of the authors. The results show that the covalences of Be in all these compounds are 6.

Key words: Covalence, Natural bond orbitals, [MeBe(C≡CMe)NMe3]2, [Be(C≡CR)2]n, [MeBeH? NMe3]2, (BeH2)n