高等学校化学学报

高等学校化学学报 ›› 1988, Vol. 9 ›› Issue (7): 752.

• 论文 • 上一篇    下一篇

硼烷缺电子多中心桥键的H-F力研究

杜奇石1, 彭周人2   

  1. 1. 陕西师范大学化学系;
    2. 兰州大学化学系
  • 收稿日期:1986-12-24 出版日期:1988-07-24 发布日期:1988-07-24
  • 通讯作者: 杜奇石

A Study of H-F Force for Multicentre Bridge Bond in Electronic Deficient Molecule Boranes

Du Qishi1, Peng Zhouren2   

  1. 1. Department of Chemistry, Shaanxi formal University, Xi'an;
    2. Department of Chemistry, Lanehou University, Lanzhou
  • Received:1986-12-24 Online:1988-07-24 Published:1988-07-24

PDF (PC)

被引次数

1

摘要： Hellmann-Feynman静电力表现了分子中电荷分布及对各原子核的作用[1,2]。H-F力的方向性可描述电子电荷的数量和位置,具有定量、形象和直观的特点,已在弯键的研究中显示出来[3~5]。这一方法尚可用于多中心缺电子桥键的研究。

关键词: 多中心桥键, H-F力, 硼烷

Abstract: The bridge force term in partition the H-Fforce is defined, which means the force acting on a nucleus Acoming from the overlap of electronic charge density, between atoms Band C. The bridge forces in molecules B2H6 and C2H4 etc. are computed by means of quantum chemical ab initio method. The results show that the effect of bridge force in normal molecules (e.g.C,H4) can be neglected, but it may play a important role in multicentre bridge bond of electronic deficient molecules (e.g.B2H6). The equivalent point charge of the overlap force and its position in molecule B2H6 are calculated. According to these data a electronic charge distribution diagram of molecule B2H6 is drawn, which may clearly represent the character of chemical bond in a molecule.

Key words: Multicentre bridge bond, H-F force, Boranes

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