化学学报 ›› 1997, Vol. 55 ›› Issue (5): 440-447. 上一篇    下一篇

研究论文

DELPHI有机共轭体系MM力场的优化和应用

贡雪东;肖鹤鸣;BASTIAAN VAN DE GRAA   

  1. 南京理工大学化学系;LABORATORY OF CHEMISTRY AND CATALYSIS, D
  • 发布日期:1997-05-15

The optimization and application of DEHPHI Molecular Mechanics force for organic conjugated system

Gong Xuedong;XIAO HEMING;BASTIAAN VAN DE GRAA   

  • Published:1997-05-15

运用我们建议的SC-HMO方法优化了有机共轭烯烃的DELPHIMM力场。将优化所得力场和参数用于计算各类型101个共轭化合物的分子几何构型、生成热、偶极矩和IR频率等, 结果可与MM3法相比。

关键词: 红外分光光度法, 生成热, 偶极矩, 几何异构, 分子力学, 共轭烯烃

DELPHI Molecular Mechanics (MM) force field for organic conjugated hydrocarbons has been optimized with self-consistent HMO (SC-HMO) method that is first suggested by us. The molecular geometries, heats of formation, dipole moments and IR frequencies of 101 conjugated compounds with various types have been calculated by means of the optimized force field and parameters. The obtained results are comparable to that calculated by MM3 method.

Key words: INFRARED SPECTROPHOTOMETRY, FORMATION HEAT, DIPOLE MOMENTS, GEOMETRICAL ISOMERISM, MOLECULAR MECHANICS

中图分类号: