用路径指数预测吡啶衍生物的标准生成焓  

Predicting the Standard Formation Enthalpy of Pyridine Derivatives with Path Indices

作　　者：杨延民[1] 李良超[2] 廖桂英[2] 易行焕[2] 

机构地区：[1]四川师范学院化学系,四川南充637002 [2]荆州师范学院化学系,湖北荆州434100

出　　处：《西南师范大学学报（自然科学版）》2001年第6期692-695,共4页Journal of Southwest China Normal University(Natural Science Edition)

基　　金：湖北省教育厅自然科学基金 ( 99C0 6 9) ;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吡啶衍生物的标准生成焓 (ΔfHm(PDDs,g) )和分子的路径指数 (Pi)之间具有明显的正相关性。通过回归分析得到ΔfHm(PDDs,g)与Pi的线性方程为ΔfHm(PDDs,g) =a+ΣbiPi+Σcifi·cifi为取代基与吡啶环上氮原子之间的相互作用 .复相关系数R >0 99.计算值与文献值吻合较好 .By factor analysis method, we found that the standard formation enthalpies (Δ f H m(PDDs,g) have observable positive correspondence with path indices (P i) for pyridine derivatives (PDDs). A mathematical model formulated as  Δ f H m (PDDs,g)= a+∑b iP i+∑c i f i is put forward for estimatingΔ f H m(PDDs,g) of PDDs by linear regression method. P i is path indices, c i f i represents the interaction between substituent and N atom on pyridine ring. Calculations based on this model are carried out on 31 title compounds. The values of standard formation enthalpy calculated are excellently consistent with the literature ones.

关 键 词：吡啶衍生物 标准生成焓 路径指数 因子分析方法 拓扑指数 热力学性质 

分 类 号：O626.321[理学—有机化学] O621.24[理学—化学]