连接性指数及其逆指数对一元醇折光指数的拓扑研究

Connectivity Index and Converse Index for Topological Study of Refractive Index of Single Alcohol

定义了原子特征值iβ和βi′,由iβ建构连接性指数mXA,由βi′建构其逆指数mXB,运用定量结构-性质相关技术研究了42个一元醇分子的折光指数与分子结构间的定量关系。通过多元回归的方法建立了mXA和mXB与折光指数的定量结构性质模型,回归方程为:nD=-0.14190X-A1+0.04341X-A1-0.25340X-B1-0.14601X-B1+1.4659。对醇折光指数的计算结果表明,预测值与实验值的一致性令人满意,平均相对误差为0.15%。研究表明连接性指数及其逆指数在一起使用可以更好地反映出醇的构效关系。

With the definition of atomic characteristic value βi and βi＇on the molecular topological theory, the former setting up the molecular connectivity index mXA and the latter setting up its converse index ^mXB, this paper studies the relationship between the refractive index and molecular structure of 42 single alcohols by using quantitative structure-property relationship technique. The reasonable molecular modeling equations are achieved by multiple regression for the prediction of the refractive index of single alcohols. The multiple regression equations are proposed as follows： nD=0.1419^0XA^-1＋0.0434^1XA^-1-0.2534^0XB^-1-0.1460^1XB^-1＋1.4659 The calculated results show that the imputed refractive indexes of single alcohols are in good agreement with the experimental data, with mean velative deviation of 0. 15% . This study shows that using connectivity index and converse index simultaneously, the structure-property relationships of single alcohols can be reflected more completely.