高等学校化学学报 ›› 1989, Vol. 10 ›› Issue (2): 176.

• 研究论文 • 上一篇    下一篇

硼烷结构规则的量子化学计算

李前树, 唐敖庆   

  1. 吉林大学理论化学研究所
  • 收稿日期:1987-08-05 出版日期:1989-02-24 发布日期:1989-02-24
  • 通讯作者: 李前树
  • 基金资助:

    国家自然科学基金

The Quantum Chemistry Calculations for the Structural Rule of Boranes

Li Qianshu, Tang AuQin   

  1. Institute of Theoretical Chemistry, Jilin University, Changchun
  • Received:1987-08-05 Online:1989-02-24 Published:1989-02-24

摘要: 利用EHMO方法,对n=5~12的完整多面体硼烷骨架、缺一个和两个顶点以及戴一个和两个帽原子的各种异构体进行了量子化学计算。直接对硼烷的价成键轨道数公式BMO=4n-[f+3(s+1)]进行了验证。在对计算结果讨论的基础上,进一步探讨了骨架几何结构与成键轨道数之间的关系。

关键词: 硼烷, 结构规则, EHMO计算

Abstract: By means of EHMO method we have calculated in this paper various polyhedral skeletons Bn with n=3~12, closo-, nido-, arachno-, monocapped-and bicappad-, to verify the structural rule of polyheral boranes, the number of valence bonding molecular orbitals BMO=4n-[f+3(s+1)]where n, f and s are topologocal parameters of skeleton Bn. Then we have discussed the relationship between the geometry and the number of valence bonding orbitals of a skeleton Bn.

Key words: Boranes, Structural rule, EHMO

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