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Chem. J. Chinese Universities ›› 1994, Vol. 15 ›› Issue (7): 1050.

• Articles • Previous Articles     Next Articles

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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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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