聚合物链构象的研究I: 1,2-聚丁二烯的构象分析

本文应用Flory的链分子统计理论研究1,2-聚丁二烯的链构象,选择固定键长和键角的分子模型,计算构象能,构成势能面图,并由势能面的构型积分,得到了表征1,2-聚丁二烯链构象特征的统计权重矩阵.

Study on the chain conformation of polymers I: Conformational analysis of 1,2-polybutadiene

Two approxns. were made for the vinyl group in the conformational anal. of 1,2-polybutadiene (I): (a) the contribution of the double bond was shared by 2 olefinic carbons and (b) the vinyl group was considered to be spherical in other cases. Conformational energies of meso and racemic dyads of I were computed as function of rotational angles around the skeletal bond. The contours of I were constructed primarily. Truncations did not give evident changes for the topog. and potential surface in the calculation of conformational energies. A simple 3-state scheme was applied to I and the statistical wt. factors were obtained by configurational integral.