Chem. J. Chinese Universities ›› 1995, Vol. 16 ›› Issue (2): 299.

• Articles • Previous Articles     Next Articles

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

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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