AM1半经验方法研究苯环在PEEK模型分子内的运动

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

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。

In this paper AM1 semiempirical quantum chemical calculation was used to study the motion of phenyl rings in PEEK chains.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.