高等学校化学学报

高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (2): 299.

• 研究简报 • 上一篇    下一篇

分子轨道图形理论的应用(Ⅲ)──估算Eπ的断键法

赵洪刚1, 杨开海1, 王长生1, 张继才1, 曹阳2   

  1. 1. 辽宁师范大学化学系, 大连 116022;
    2. 苏州大学化学系, 苏州
  • 收稿日期:1994-02-10 修回日期:1994-07-18 出版日期:1995-02-24 发布日期:1995-02-24
  • 通讯作者: 赵洪刚,男,55岁,教授.
  • 作者简介:赵洪刚,男,55岁,教授.

Application of Molecular Orbital Graph Theory(Ⅲ)──Evaluation of Eπby Cleavage Bond Method

ZHAO Hong-Gang1, YANG Kai-Hai1, WANG Chang-Sheng1, ZNANG Ji-Cai1, CAO Yang2   

  1. 1. Department of Chemistry, Liaoning Normal University, Dalian, 116022;
    2. Department of Chemistry, Suzhou University, Suzhou, 215006
  • Received:1994-02-10 Revised:1994-07-18 Online:1995-02-24 Published:1995-02-24

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关键词: &pi, 电子总能量, 矩, 分子拓扑

Abstract: On the basis of molecular orbital graph theory,the basic formulae for graph algebra are proposed in this paper,which are used to evaluated the moment μ2land to establish the cleavage bond formula for obtaining the total π energy.These formulae demonstrate the topological relationship between μ2l and Eπ with the molecular network.

Key words: Total πenergy, Moment, Molecule topology

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