摘要
根据分子拓扑学原理，用距离矩阵描述分子结构，用染色因子标识分子中的原子，发展了一种结构性能关系研究的新方法．据此探讨了脂肪酯结构与折光指数的关系、提出了预测折光指数的定量关系式．对１４９种脂肪酯的计算结果表明，折光指数预测值与实验值的一致性令人满意，平均误差０．２１６％．
An approach based on the chemical topology is used to study the relationship between refractive index of fatty ester and its molecular structure,distance matrix and dyeing factors are used to describle the structure of molecules,and a quantitative relation is developed which can be used to characterize the structure-property relationship and to predict the refractive indexes of fatty esters.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 0.216%.It might help to discover the secret among the structure-property relationship.
出处
《计算机与应用化学》
CAS
CSCD
1996年第3期182-186,共5页
Computers and Applied Chemistry
基金
河南省优秀中青年骨干教师基金
关键词
结构性能关系
定量关系
折光指数
脂肪酯
Structure-property relationship,Topological index,Quantitative relation,Molecular structure,Refractive index,Fatty ester
