用路径差指数预测取代苯衍生物的标准生成焓  

Studies on corralativity of the standard formation enthalpy and path difference index in substituted beneze derivates

作　　者：孙代红[1] 刘建超[2] 李良超[1] 

机构地区：[1]荆州师范学院化学系,湖北荆州434100 [2]华中师范大学化学系,武汉430079

出　　处：《华中师范大学学报（自然科学版）》2001年第4期434-437,共4页Journal of Central China Normal University：Natural Sciences

基　　金：湖北省教育厅自然科学基金 (99C0 69);荆州师范学院科研基金资助项目

摘　　要：用因子分析方法获悉取代苯衍生物和分子的路径差指数△ Pi之间具有明显的正相关性 .通过回归分析得到它们之间的线性方程为 :△ (△f Hm(BZDs,g) ) =a +∑ bi△ Pi +c S .其中 ,△ (△ f Hm(BZDs,g) )为取代苯衍生物的标准生成焓△f Hm(BZDs,g)和苯的标准生成焓△f Hm(BZ,g)之差 ,△Pi 为路径差指数 ,即为取代苯衍生物的路径指数与苯的路径指数之差 ,S为障碍点数 ,c为相互作用度量 .复相关系数 R≥ 0 .9960 。A mathematical model formulated as △(△ f H m(BZDs,g)) = a + b i △ P i + cS is put forward for estimating the standard formation enthalpy(△ f H m(BZDs,g)) of substituted beneze derivates. In the formula, △(△ f H m(BZDs,g)) is the difference of the standard formation enthalpy(△ f H m(BZDs,g)) of substituted beneze derivates and that(△ f H m(BZ,g)) of beneze. △ P i , path difference indices ,are the difference of the substituted beneze derivates and that of beneze. S are the number of barrier point, c is magnanimity of barrier effect. Calculations based on this model are carried out on some compounds. The calculating values of standard formation enthalpy are excellently consistent with the literature values.

关 键 词：取代苯衍生物 标准生成焓 路径差指数 因子分析法 预测模型 障碍点数 

分 类 号：O625.11[理学—有机化学] O621.24[理学—化学]