Chem. J. Chinese Universities ›› 1993, Vol. 14 ›› Issue (12): 1737.

• Articles • Previous Articles     Next Articles

Separation of σ-π Bonds in Localized Molecular Orbitals

LIANG Guo-Ming, GU Jian-De, TIAN An-Min   

  1. Department of Chemistry, Sichuan University, Chengdu, 610064
  • Received:1992-12-29 Revised:1993-07-17 Online:1993-12-24 Published:1993-12-24

Abstract: Aprocedure for separating σ and π bonds in the localized molecular orbitals was presented.Combined with ab initio and Boys localization method, the procedure was applied to the investigation of 19 compounds containing multiple bonds.The results of separation of σ and π bonds show that the procedure presented here is a successful and useful one.

Key words: Separation of σ-π, Multiple bonds, LMO

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