应用QSPR方法计算烷烃和烯烃的摩尔折射度

Calculating the molar refraction of alkane,alkene and alkadiene using the quantitative structure property relationship

:根据分子结构的特点 ,通过探讨烷烃和烯烃的摩尔折射度与分子结构间的定量关系 ,发展一种直接根据分子结构计算烷烃和烯烃摩尔折射度的方法 该方法将基团贡献法和拓扑方法有机地结合在一起 ,同时具有基团贡献法适用范围广和拓扑方法计算结果可靠的特点 对 94 1种烷烃和烯烃 (C5 到C40 )的计算结果表明 ,摩尔折射度计算值与实验值的一致性令人满意 ,平均误差 0 0 96% 。

Based on characteristics and connetivity of the groups in molecules,a new method which combined the group contribution method and topological method together was developed,and can be used to calculate the molar volume of aldanes,alkenes and alkadienes from molecular structure.The calculated results show that the calculated molar refraction of alkanes,alkenes and alkadienes were in good agreement with the experimental data,and the mean relative deviation was 0.096% for 941 alkanes,alkenes and alkadienes,and had advantages over the group contribution method.