Conformational analysis of poly(2‐hydroxyethyl methacrylate)

Abstract

AbstractThe poly(2‐hydroxyethyl methacrylate) (PHEMA) is a disubstituted vinyl chain in which the substituents CO2CH2CH2OH and CH3 differ in size and shape. In order to verify the various characteristics of the PHEMA chain, the conformational energy calculations for meso and racemic diads, which are the segments consisting of the stereoregular isotactic and syndiotactic chains, respectively, were carried out using ECEPP/2 potential. From these calculations, the averaged geometry and the statistical weights were obtained in a local minima. The characteristic ratio, C∞ = (〈r2〉o/nl2)∞, was determined from the statistical weights and geometries. The calculated C∞ for the isotactic and syndiotactic chain are 10.2 and 2.3, respectively. The characteristic ratio for isotactic chain is larger than that for syndiotactic chain. This shows that the syndiotactic chain is more folded than the isotactic chain is, and that the calculated tendency is in reasonably agreement with the experimental tendency of acrylate polymers.