卤代芳烃的定量结构与性质相关性(QSPR)  

Quantitative structure-property relationship of halogenated arenes

作　　者：堵锡华[1] 

机构地区：[1]徐州工程学院化学化工学院,江苏徐州221008

出　　处：《哈尔滨工业大学学报》2009年第9期241-245,共5页Journal of Harbin Institute of Technology

基　　金：江苏省"青蓝工程"科研基金资助项目(QL20072);江苏省高校自然科学基金资助项目(09KJD150012);徐州市科技情报研究计划项目(XM08C015)

摘　　要：在分子拓扑理论基础上,定义了原子特征值iδ,由iδ建构基团染色指数mXA及其倒指数mXB,运用定量结构-性质相关技术研究了92个卤代芳烃分子的折光指数与分子结构的定量关系.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,回归方程的相关系数为0.902 6.对卤代芳烃折光指数的计算结果表明,预测值与实验值平均相对误差为0.47%.基团染色指数及其倒指数共同使用可以更好地反映出卤代芳烃的构效关系.采用留一法对模型进行交互检验,证明该模型具有很好的稳定性和预测功能.With the define of atomic characteristic value δi on the ting up the group dyeing index ^mXA and its inverted index ^mXB, th molecular topological theory is paper studies relationship , the value setbetween the reusing quantitative strueture-propoperty relawere achieved by multiple regression for the pie regression equations are established, the correlation coefficient is 0. 902 6. The calculated results show that the imputed refractive index of halogenated arches were in good agreement with the experimental data, with mean velative deviation being 0.47%. The study showed that application group dyeing index and its inverted index simultaneously can reflect more completely the structure-property relationships of halogenated arenes. The performances of the models were tested through cross-validation by leave-one-out procedure, which shows the estimation stability and prediction of the models based on the group dyeing index are quite contented.

关 键 词：基团染色指数 倒指数 折光指数 卤代芳烃 定量结构性质相关 

分 类 号：O625[理学—有机化学]