物理化学学报 >> 1995, Vol. 11 >> Issue (11): 1008-1013.doi: 10.3866/PKU.WHXB19951110

研究论文 上一篇    下一篇

18-冠醚-6的构象研究

杨捷, 唐作华, 吴德印, 李泽荣, 田安民, 鄢国森   

  1. 四川联合大学化学系，成都 610064
  • 收稿日期:1995-01-05 修回日期:1995-04-06 发布日期:1995-11-15
  • 通讯作者: 田安民

Conformer Study on 18-Crown-6

Yang Jie, Tang Zuo-Hua, Wu De-Yin, LI Ze-Rong, Tian An-Min, Yan Guo-Sen   

  1. Department of Chemistry,Sichuan University,Chengdu 610064
  • Received:1995-01-05 Revised:1995-04-06 Published:1995-11-15
  • Contact: Tian An-Min

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摘要：

以柔性大分子18－冠醚－6为研究对象，将MNDO法所得的三种构象的静电势电荷用于分子力学计算，得到了三种构象的能量，同时计算了电负性电荷，亦将其用于分子力学计算. 将两种计算结果进行比较发现，有可能将电负性作为分子力学、分子动力学计算的力场参数．

关键词: 分子力学, MNDO;ESP电荷, 电负性, 构象能, 18-冠醚-6

Abstract:

The scaled a6 initio 6-31G* ESP charges for three kinds of conformations (Ci, D3d, C1) of 18-crown-6 were calculated by MNDO. The conformation energies and structures were calculated by molecular mechanics. The results showed that the changes of charge-distribution in different conformations influenced the conformation energies significantly. Using the electronegative charges, the energies and structures were also obtained from molecular mechanics. The results were in good agreement with those using the MNDO scaling 6-31G* ESP charges. It suggested that the electronegativities could be used as the force field paratmeters in calculating various conformation energies in molecular mechanics and molecular dynamics. 

Key words: Molecular mechanics, MNDO, ESP charge, Electronegativity, Conformer energy, 18-Crown-6