Acta Phys. -Chim. Sin. ›› 1992, Vol. 8 ›› Issue (01): 33-38.doi: 10.3866/PKU.WHXB19920108

• ARTICLE • Previous Articles     Next Articles

On Intramolecular NON-Bonded Interaction of 1,1-Difluoroethane and 1,2-Difluoroethane

Liang Wei-Gen; Yan Ji-Min; Hu Ri-Heng   

  1. Institute of Chemistry, Academia Sinica, Beijing 100080
  • Received:1990-08-23 Revised:1990-12-29 Published:1992-02-15
  • Contact: Yan Ji-Min

Abstract: An ab initio PD/LSF and (exp-6-1) model has been used to deal with intramolecular non-bonded interaction of 1,1-difluoro-ethane and 1.2-difluoroethane. It is concluded that the energy difference of isomers comes from intramolecular non-bonded inter-acion between the atoms. This model provides a useful, simple and easily understood approximation to intramolecular non-bon-ded interaction.

Key words: Intramolecular non-bonded interaction, Ab initio calculation, PD/LSF charge, (exp-6-1) model, Difluoroethane