部分非共轭聚合物折射率定量结构性质关系研究

QSPR study on part of the refractive index of the polymer

对部分非共轭聚合物折射率的定量结构性质关系(QSPR)研究具有重要意义.采用分子电性作用失量表征各个聚合物分子的结构单体,运用多元线性回归建立定量结构性质相关模型,同时用逐步回归结合统计检测筛选模型变量,建立了各个聚合物分子的折射率与其结构间的模型方程.另外使用内部及外部双重验证的办法深入分析和检验模型的稳定性,这类聚合物模型的复相关系数(Rcum)、留一法交互校验复相关系数(RCV)和外部样本校验复相关系数(Qext)分别为0.916、0.884、0.923.表明用分子电性作用矢量表征非共轭聚合物分子结构信息较好,所建QSPR模型的稳定性和预测能力良好.

Study on quantitative structure-property relationship of part of the unconjugated polymers would be important in researching for polymers.The molecular electronegativity-interaction vector（MEIV） was used to describe the chemical structures of 121 polymers.To study the molecular structure in forecasting of the refractive index of unconjugated polymers,the multiple linear regression models were created with variable screening by the stepwise multiple regression technique and statistics.Then the models examined by both internal and external validation on their stability.The correlation coefficients of the built models,leave-one-out（LOO） cross-validation and predicted values versus experimental ones of external samples are 0.916,0.884 and 0.923.Satisfactory results showed that information related to activity of unconjugated polymers could preferably be expressed by MEIV.