聚丙烯酸酯玻璃化温度的QSPR研究  

QSPR study on glass transition temperature of polyacrylates

作　　者：刘天宝[1] 彭艳芬[1] 

机构地区：[1]池州学院化学与食品科学系,安徽池州247000

出　　处：《计算机与应用化学》2009年第1期67-70,共4页Computers and Applied Chemistry

基　　金：安徽省教育厅自然科学基金资助项目(2006KJ156B).

摘　　要：应用半经验量子化学PM3法得到22种聚丙烯酸酯分子的优势构象,再用PM3法和分子图形学技术获得其电子结构参数、几何结构参数和拓扑指数,将这些参数与聚丙烯酸酯玻璃化温度相关联。结果:聚丙烯酸酯玻璃化温度与分子连接性拓扑指数~1X^v、氢原子所带最高正电荷Q_H、分子总能量E_T、最负原子所带的静电荷Q_(min)^-和分子偶极距μ之间存在良好的线性相关性,成功地建立聚丙烯酸酯玻璃化温度的构效关系式,找出影响玻璃化温度的主要结构因素。22 Polyacrylic compounds were calculated by semi-empirical molecular orbital PM3 method and the technique of molecule graphics to obtain the parameters of electronic structure, geometric structure and topological structure. The correlative quantitative model was built by using multiple linear regression based on forward stepwise multiple regression techniques. Results showed that there was a good multivariate linear relationship between the experimental data of glass transition temperature （Tg） and topological index （^1X^v） , the highest positive charge of hydrogen atom （ QH ） , the total energy of molecular （ ET ） , the lowest minus charge （ Qˉmin ） and dipole moments （μ） of polyacrylic compounds. Principle structural factors that affect the Tg were discussed.

关 键 词：聚丙烯酸酯 QSPR 分子连接性指数 PM3 

分 类 号：O641[理学—物理化学] TQ015.9[理学—化学]