Yc. Ke et al., STUDIES ON POLY(ARYL ETHER ETHER KETONE)S STRUCTURE AND ITS CHAIN-REACTION BY QUANTUM CALCULATION OF ITS MODEL-COMPOUND, Gaodeng xuexiao huaxue xuebao, 16(9), 1995, pp. 1426-1430
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.