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

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.