摘要
根据分子拓扑学原理.用拓扑方法探讨了直链1—溴烷烃的折光指数与其分子结构之间的关系,提出一个结构基础明确的定量关系.应用这一定量关系.不仅能够表征直链1-溴烷烃结构与折光指数之间的关系,而且能够预测折光指数.结果表明,折光指数预测值都接近实验值.平均误差0.053%.
An approach based Oil the molecular topology is used to study the relationship between refractive index and molecular structure of normal 1 - bromoalkane.and a quantitative relation is developed which can be used to charcterize the structure-property relationship and to predict the refractive indexes of normal 1- bromoalkanes. The calculated results show that the predicted values of refractive indexes are in good agreement with the experimental data .and the mean relative deviation is 0. 053%. Not only can the quantitative relation predict the refractive indexes of normal 1- bromalkanes but can help to discover the secret among the structure- property relationship.
关键词
结构性能关系
折光指数
溴烷烃
直链溴烷烃
structure- property relatiollship
Structural information index
quantitative rela tion
refactive index
normal 1-bromoalkane