修正的基团染色指数用于酮和醚类化合物折射率的拓扑研究

为了建构分子连接性回归模型,研究了酮和醚类化合物结构与折射率的关系.在分子拓扑理论的基础上,提出了一个修正的基团染色指数mL,运用定量结构-性质相关技术研究了57种酮类和醚类化合物分子的折射率与分子结构间的定量关系;通过多元回归的方法建立了mL与折射率的定量结构-性质相关模型.对酮类和醚类化合物折射率的计算结果表明,计算值与实验值的一致性令人满意,平均相对误差为0.45%和0.69%.用所建模型分别预测了4个酮分子和5个醚分子的折射率,平均相对误差分别为0.28%和0.97%,因此,模型具有很好的稳定性和预测功能.

Modified Group Dyeing Index for Topological Study of Refractive Index of Ketones and Ethers

Regression model based on molecular connectivity index was applied to study the relationship between structure and refractive index for some ketones and ethers. Based on the molecular topological theory,a modified group dyeing index()~mL is introduced.It is used in the study of refractive index of the ketones and ethers.Relationship between the refractive index and molecular structure of 57 ketones and ethers is studied by using quantitative structure-property relationship technique.The reasonable molecular modeling equations are obtained by multiple regression for the prediction of the refractive index of ketones and ethers.The calculated refractive index of ketones and ethers are in good agreement with the experimental data,with mean relative deviation being 0.45% and 0.69%.The predicted results are also satisfactory,with mean relative deviation being 0.28% and 0.97% for 4 ketones and 5 ethers respectively.Therefore,the estimation stability and prediction of the models based on the group dyeing index are quite satisfactory.