聚合物重复单元结构与折光率的定量相关  

Quantitative correlation between the structure of repeating unit and refractive indices of polymers

作　　者：曹晨忠[1] 林原斌[1] 

机构地区：[1]湘潭大学化学学院

出　　处：《湘潭矿业学院学报》2003年第4期74-78,共5页Journal of Xiangtan Mining Institute

基　　金：湖南省重点学科建设项目资助(湘教通[2001]179号)

摘　　要：对于各种不同的无定型均聚物,提出一个改进的QSPR模型来预测其折光率n,即以XUa,△fH0、△LHMo和Q±等4个描述符(其中XUa为有效均衡极化度,△fH0为生成焓,△LHMo为前线分子轨道中电子的跃迁能力,Q±是氢键作用,)对折光率n进行线性相关,得到相关系数r为0.9742和标准偏差s为0.016 4的良好结果.所用的4个描述符都直接从聚合物重复单元的结构计算得到.由该模型对95个聚合物的折光率进行预测,平均相对误差为0.959％.表4,参9.A modified QSPR model was developed for the prediction of the refractive index for a diverse set of 95 amorphous homopolymers, that is, their refractive index was correlated to four descriptors XUa,△fH0,△LHMOand Q±(where XUa,△fH0,△LHMOand Q± are effective equalization polarizability, heat of formation, LUMO-HOMO energy gap and hydrogen bond action, respectively ). The linear correlation equation with correlation coefficient 0.974 2 and standard error 0.016 4 was obtained. The employed four descriptors, involved in the model, are calculated directly from the structure of the repeating unit of the polymer. The average prediction error by this model is 0.959% for the refractive index of 95 amorphous homopolymers. 4tab. ,9refs.

关 键 词：聚合物 重复单元结构 折光率 定量相关 

分 类 号：O621.24[理学—有机化学]