高等学校化学学报

高等学校化学学报 ›› 1996, Vol. 17 ›› Issue (10): 1598.

• 论文 • 上一篇    下一篇

Langevin模方法研究溶剂粘度对18-冠醚-6性质的影响

杨捷, 唐作华, 吴德印, 李泽荣, 田安民, 鄢国森   

  1. 四川联合大学东区化学系, 成都, 610064
  • 收稿日期:1995-10-11 出版日期:1996-10-24 发布日期:1996-10-24
  • 通讯作者: 杨捷,男,31岁,博士,副教授.
  • 作者简介:杨捷,男,31岁,博士,副教授.
  • 基金资助:

    国家自然科学基金;国家教委博士学科点基金

Langevin Mode Study of Solvent Viscidity Influence on the Properties of 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 Union University(East Area), Chengdu, 610064
  • Received:1995-10-11 Online:1996-10-24 Published:1996-10-24

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摘要： 本文在各种溶剂粘度下对18-冠醚-6的两种稳定构象Ci和D3d进行了Langevin模分析。结果表明,溶剂的粘度对18-冠醚-6的性质,特别是对振动频率分布和键偶极矢量的摇摆角度有较大的影响。同时表明,Langevin模方法是解释溶液中分子运动情况的一种简捷有力的模型。

关键词: Langevin模, 18-冠醚-6, 振动分析, 相关函数

Abstract: Both conformers(Ci,D3d) of 18-crown-6 have been studied by Langevin mode method under four viscidities of solvent:0.0,3.0×10-4,6.0×10-4 Pa·s(about the viscidity of methol at room temperature),9.0×10-4 Pa·s(about the viscidity of water at room temperature).For viscidity of 9.0×10-4 Pa·s,both Oseen method and Rotne-Prage method were used in the calculation.The results showed that the viscidities of solvent greatly influenced on the properties of 18-crown-6,especially the distribution of the vibrational frequency and the librational angle of the bond vector.The effects of nondiagonal elements of the frictional matrix must be considered by using Oseen or Rotne-Prage method when the viscidity of solvent is large.At the same time,the results also show that Langevin mode method is a very effectivce model for interpreting molecular motion in solution.

Key words: Langevin mode, 18-Crown-6, Vibrational analysis, Correlation function

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