应用QSPR方法计算炔烃的摩尔折射度  

Calculating the Molar Refraction of Alkyne by Using the Quantitative Structure-Property Relationship

作　　者：冯瑞英 戈琳[2] 

机构地区：[1]洛阳市第一高级中学,洛阳471002 [2]洛阳师范学院化学系,洛阳471022

出　　处：《四川三峡学院学报》2000年第6期84-87,共4页Journal of Chongqing Three-gorges University

摘　　要：根据分子中基团的特性和连接性，将基团贡献法和拓扑方法有机地结合在一起，通过探讨炔烃的摩尔折射度与分子结构之间的定量关系，发展了一种直接根据分子结构计算炔烃摩尔折射度的方法。该方法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84种炔烃（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0.011%。：Based on characteristics and connectivity of the groups in molecules，a method is developed by combining the group contribution method with topological method. This method can be used to calculate the molar refraction of alkyne from molecular structure. The calculated results show that the calculated molar refraction of alkynes were in good agreement with the experimental data，and the mean relative deviation is 0.60% for 84 alkynes，and has advantages over the group contribution method.

关 键 词：炔烃 摩尔折射度 拓扑指数 分子结构 QSPR 

分 类 号：O623.11[理学—有机化学] O621.13[理学—化学]