高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (5): 875.

• 研究简报 • 上一篇    

识别手性六螺烯分子的计算机模拟

孙凯, 李霆, 梁太宁, 杨小震   

  1. 中国科学院化学研究所分子科学中心高分子物理开放实验室, 北京 100080
  • 收稿日期:2000-02-21 出版日期:2001-05-24 发布日期:2001-05-24
  • 通讯作者: 杨小震(1946年出生),男,研究员,博士生导师,主要从事高分子计算机模拟研究.
  • 基金资助:

    国家重点基础研究专项经费(G1999064800)资助

Computer Simulation on Recognition of Chiral Hexahelicenes

SUN Kai, LI Ting, LIANG Tai-Ning, YANG Xiao-Zhen   

  1. Polymer Physics Laboratory, Center for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China
  • Received:2000-02-21 Online:2001-05-24 Published:2001-05-24

关键词: 手性识别, 聚全同立构甲基丙烯酸三苯甲酯, 六螺烯, 蒙特卡洛, 分子力学

Abstract: Molecular interactions are the key to understanding the structure and properties of materials. Also, it is critical of chiral recognition. Since the molecular interactions at play in chiral discrimination is difficult to investigate under traditional experiment conditions. We have undertaken a computer experiment of van der Waals interaction between chiral molecules and a polymer, which works for chiral separation. Building molecular models, choosing proper force field and Monte Carlo method, we have calculated the difference of interaction energy between isotactic poly-(triphenylmethyl methacrylate) and (+)-hexahelicene or (-)-hexahelicene. It is finally found about 1.3794 kJ/mol between the polymer and the two chiral hexahelicenes. Reasonably, this difference is regardd as the main reason which induced chiral separation. Furthermore, we compared the results from computer smulation with that from experiment. It can be seen that some details during chiral separation process, such as trailing effect, can also be predicted, and be consistent with the experiment results. Finally, the effective structureal characteristics of the recognition site are pointed out.

Key words: Chiral recognition, Isotactic poly(triphenylmethyl methacrylate), Hexahelicene, Monte Carlo, Molecular mechanics

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