SIOC English
化学学报
高级检索

化学学报 ›› 2001, Vol. 59 ›› Issue (1): 62-66. 上一篇    下一篇

研究论文

环[(-L-Phe^1-D-Ala^2)~n-]自装配的结构特征

陈光巨;谭宏伟;刘若庄   

  1. 北京师范大学化学系.北京(100875)
  • 发布日期:2001-01-15

The structural characteristics of cyclo[(-L-Phe^1-D-Ala^2)~n-] assemblies

Chen Guangju;Tan Hongwei;Liu Ruozhuang   

  1. Beijing Normal Univ., Dept of Chem..Beijing(100875)
  • Published:2001-01-15

PDF

339

运用分子力学和半经验分子转产AM1方法研究了环[(-L-Phe^1-D-Ala^2)~n-]和环[(-L-Phe^1-D-^M^eN-Ala^2)~n-](n=3～6)的结构，揭示了这类分子能够进行自装配过程的结构特征，详细讨论了取代基和环的大小对结构和自装配过程的影响。

关键词: 环状化合物, 自装配, 结构, 分子力学, 分子轨道理论

The structure of cyclo[(-L-Phe^1-D-Ala^2)~n-] and cyclo-[(-L-Phe^1-D- ^M^eN-Ala^2)~n-](n=3～6) were completely optimized by using molecular mechanics and semi-empirical molecular orbital method AM1. The structural characteristics of these molecules for self-assembly were revealed. The influences of the substituent and ring size on molecular structure and self-assembly process were discussed in detail. The computational results show that [(-L-Phe^1-D-^M^eN-Ala^2) ~n-](n=3,5,6) cannot form disklike conformations, and further predict that [(-L-Phe^1-D-Ala^2)~n-] (n=3,5,6) can constitute nanotubes in addition to [(-L-Phe^1-D-Ala^2)~4-].

Key words: CYCLIC COMPOUNDS, STRUCTURE, MOLECULAR MECHANICS, MOLECULAR ORBITAL THEORY

中图分类号: