STUDIES ON POLY(ARYL ETHER ETHER KETONE)S STRUCTURE AND ITS CHAIN-REACTION BY QUANTUM CALCULATION OF ITS MODEL-COMPOUND

In this paper, full optimization of poly(aryl ether ether ketone)s mod el compound by using AM1 semiempirical method was made, the results sh owed that this rigid chain polymer has greater rotation and torsion on its bridge-bonds, the average torsion angle of 33.0 degrees on its tw o aromatic-rings was found, while its average bridge-lend angle was in the range from 117.0 degrees to 118.0 degrees. Bridge angles at both ether and carbonyl were found to be approximately equal. Research on t opological pattern for polymer chain was showing that the polymer arom atic-ring were not greatly deviated from the ideal geometry except bri dge-bonds, which is of much importance for further calculation of the polymer with longer molecular chain and based on the Mulliken bond ord er and charges, the disscusion of ether exchange and sulphonation reac tion was given.