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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。
The dominant conformations of 22 polyacrylate molecules were obtained by semi-empirical quantum chemical method (PM3). The electronic structure parameters, geometrical structure parameters and topological index were obtained by PM3 method and molecular graphic method. These parameters were compared with polyacrylate glass transition temperature Associated. RESULTS: The topological index of polyacrylate glass transition temperature and molecular connectivity ~ 1X ~ v, the highest positive charge Q_H carried by hydrogen atom, the total energy E_T, the electrostatic charge Q_ (min) ~ and the molecular even There is a good linear correlation between the polar distance μ and the successful establishment of the structure-activity relationship of the glass transition temperature of polyacrylate to find out the main structural factors that affect the glass transition temperature.