物理化学学报 >> 1992, Vol. 8 >> Issue (01): 33-38.doi: 10.3866/PKU.WHXB19920108

研究论文 上一篇    下一篇

1,1-二氟乙烷和1,2-二氟乙烷分子内原子间非键相互作用

梁伟根; 严继民; 胡日恒   

  1. 中国科学院化学研究所,北京 100080
  • 收稿日期:1990-08-23 修回日期:1990-12-29 发布日期:1992-02-15
  • 通讯作者: 严继民

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

摘要: 用从头算势诱导极小二乘拟合(PD/LSF)和(exp-6-1)函数研究了1,1-二氟乙烷和1,2-二氟乙烷分子内非键原子间的相互作用。计算结果表明, 同分异构体的能量稳定性差, 在于分子内非键原子间的相互作用。该模式提供了一种简单、实用的研究分子内非键相互作用的方法。

关键词: 分子内非键相互作用, 从头计算, PD/LSF电荷, (exp-6-1)模式, 二氟乙烷

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