卤代烷烃结构与折光指数关系的拓扑化学研究

Studies on the Relationship Between Refractive Indexes of Halo-alkanes and Their Molecular Structure by Using Chemical Topology

本文根据分子拓扑学原理,用色图方法探讨了卤代烷烃结构与折光指数的关系,提出一个普遍适用于卤代烷烃折光指数的定量关系式。应用这一定量关系,不仅能够描述卤代烷烃折光指数的变化规律、预测卤代烷烃的折光指数,而且能够合理表征物质结构与性能之间的关系。

An approach based on the molecular topology is used to study the relationship between refractive indexes of haloalkanes and their molecular structure, and a quantitative relation has been established which can be used to characterize the structure-property relationship of haloalkanes and to predict the refractive indexes nD of liquid haloalkanes at 293K where λ and ai(i = 0- 4) are constants for haloalkanes, Wk, P3, S1 and S2 are structural information indexes defined in this paper. The results show that the calculated values of refractive indexes agree with the experiment data satisfactorily, and the mean relative deviation is only 0.070% for 252 haloalkanes.