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 estimatingΔ 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.
出处
《西南师范大学学报（自然科学版）》
CAS
CSCD
北大核心
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
