四极矩在聚乙烯类结构-性能定量关系研究中的应用

用密度泛函理论(DFT)方法,在B3LYP／6-31G(d)水平上对聚乙烯类单体进行优化计算,得到四极矩参数Qii,用线性回归方法建立了四极矩参数Qii与聚合物的摩尔折射率RLL,摩尔抗磁化率x,摩尔体积V(298 K),摩尔等张体积Ps,摩尔吸收常数色散分量Fd,摩尔热分解函数Yd,1/2等6种性能的定量关系。计算值与实验值的相关系数(R)分别是:RLL为0．992,x 为0．974,V(298 K)为0．968,Ps为0．963,Fd为0．954,Yd,1/2为0．929．结果表明,四极矩是建立聚乙烯类结构-性能定量关系(QSPR)的一个重要参数。

Application of quadrupole moments in the QSPR study of polyvinyls

The calculation of density functional theory(DFT) is carried out for polyvinyls units at the B3LYP/6-31G(d) level. The calculated results of the quadrupole moments (Qii) is used as a single-parameter predictor of the six properties of polymers by use of line regressions analysis. The properties are the molar refraction RLL.the molar diamagnetic susceptibility x, the molar volume V (298K) , the molar parachor Ps,the dispersion component Fd of the molar attraction constant and the molar thermal decomposition function Yd,1/2. As the results, the correlation coefficient (R) is 0.992 for RLL,0.974 for x, 0.968 for V(298 K) , 0.963 for Ps, 0.954 for Fd and 0.929 for Yd,1/2 respectively, and the calculated results are in consistence with theory analysis. It suggests that the quadrupole moments is a very important parameter for the quantitative structure-property relationship (QSPR) of polyvinyls.