应用基团键贡献法计算烯烃的折光指数

Calculating the Refractive Index of Alkenes Using the Group Bond Contribution Method

根据分子中基团的特性和连接性 ,发展了一种计算烯烃折光指数的新方法———基团键贡献法 ,该方法既考虑分子中基团的特性 ,又考虑基团间的连接性 (化学键 ) ,同时具有基团贡献法和拓扑方法的特点 .对 2 16种烯烃折光指数的计算结果表明 ,计算值与实验值的一致性令人满意 ,平均误差 0 .4 8% .

Based on characteristics and connectivity of the groups in molecules, a new method,the group contribution method, was developed that can be used to calculate the refractive index of alkenes from molecular structure.The calculated results show that the calculated refractive index of alkenes were in good agreement with the experimental data, and the mean relative deviation was 0.48% for 216 alkenes.