高等学校化学学报

高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (7): 1050.

• 论文 • 上一篇    下一篇

AM1半经验方法研究苯环在PEEK模型分子内的运动

沈良骏1, 叶世勇1, 李前树2   

  1. 1. 安徽师范大学化学系, 芜湖, 241000;
    2. 吉林大学理论化学研究所
  • 收稿日期:1993-07-24 修回日期:1994-03-28 出版日期:1994-07-24 发布日期:1994-07-24
  • 通讯作者: 李前树,现在北京理工大学化工学院,北京,100080.
  • 作者简介:沈良骏,男,51岁,硕士,副教授.
  • 基金资助:

    国家自然科学基金

AM1 Scmiempirical Method for Study the Motion of Phenyl Rings in Model Compounds of PEEK

SHEN Liang-Jun1, YE Shi-Yong1, LI Qian-Shu2   

  1. 1. Department of Chemistry, Anhui Nomal University, Wuhu, 241000;
    2. Institute of Theoretical Chemistry, Jilin University
  • Received:1993-07-24 Revised:1994-03-28 Online:1994-07-24 Published:1994-07-24

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被引次数

4

摘要： 本文使用AM1半经验量子化学计算研究了苯环在PEEK链内的运动。结果表明,不论以醚桥相连的苯环或以酮桥相连的苯环均优先取与骨架面成30°的倾斜位置。晶态PEEK中苯环的取向主要是链内相互作用的结果。求得了3种可能的大幅度苯环运动及其相应的活化能,并与γ-松驰的实验结果进行了比较。

关键词: AM1程序, PEEK分子, 构象能

Abstract: In this paper AM1 semiempirical quantum chemical calculation was used to study the motion of phenyl rings in PEEKchains.The calculated results indicated that the phenyl rings linked by ether bridge or by ketone bridges both prefer an inclinated position of ca.30°with the backbone plane of the chain.The intrachin interactions are the main reason for causing the preferring orientation of phenyl rings.We also have obtained three possible types of large-amplitude ring motions and the corresponding activation energies and compared with the experimental results of γ-relaxation of PEEK.

Key words: AM1 program, PEEK molecule, Conformation energy

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