摘要
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。
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 （Qü） 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 χ, 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 χ, 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.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2006年第4期377-380,共4页
Computers and Applied Chemistry
基金
湖南省教育厅重点资助项目(05A002)
