【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 .更多还原

【Abstract】 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.更多还原