Studies on Poly (aryl ether ether ketone )s Structure and Its Chain Reaction by Quantum Calculation of Its Model Compound

Chem. J. Chinese Universities ›› 1995, Vol. 16 ›› Issue (9): 1426.

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Studies on Poly (aryl ether ether ketone )s Structure and Its Chain Reaction by Quantum Calculation of Its Model Compound

KE Yang-Chuan¹, WU Zhong-Wen¹, ZHENG Yu-Bin¹, SUN Jia-Zhong²

1. Department of Chemistry, Jilin University, Changchun, 130023;
2. nstitute of Theoretical Chemistry, Jilin University, Changchun, 130023

Received:1994-11-23 Revised:1995-05-29 Online:1995-09-24 Published:1995-09-24

Abstract

Abstract: In this paper,full optimization of poly(aryl ether ether ketone)s model compound by using AMI semiempirical method was made,the results showed that this rigid chain polymer has greater rotation and torsion on its bridge-bonds, the average torsion angle of 33.0°on its two aromatic-rings was found, while its average bridge-bond angle was in the range from 117.0°to 118.0°.Bridge angles at both ether and carbonyl ere found to be approximately equal.Research on topological pattern for polymer chain was showing that the polymer aromatic-ring were not greatly deviated from the ideal geometry except bridge-bonds, which is of much importance for further calculation of the polymer with longer molecular chain and based on the Mulliken bond order and charges,the disscusion of ether exchange and sulphonation reaction was given.

Key words: AM1, Model compound, Full optimization, Bond order and charges

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KE Yang-Chuan, WU Zhong-Wen, ZHENG Yu-Bin, SUN Jia-Zhong. Studies on Poly (aryl ether ether ketone )s Structure and Its Chain Reaction by Quantum Calculation of Its Model Compound[J]. Chem. J. Chinese Universities, 1995, 16(9): 1426.

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Studies on Poly (aryl ether ether ketone )s Structure and Its Chain Reaction by Quantum Calculation of Its Model Compound

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