Quantitative structure-property relationships in the pyridine series

被引：15
|
作者：
Pankratov, AN [1 ]
机构：
[1] NG Chernyshevskii Saratov State Univ, Dept Chem, Saratov 410026, Russia
来源：
HETEROATOM CHEMISTRY | 2002年 / 13卷 / 03期
关键词：
D O I：
10.1002/hc.10013
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
By means of the MNDO, AM1, and PM3 methods, standard heats of formation, entropies, ionization potentials, and molecular dipole moments of the pyridine series compounds have been computed. The information on the experimental values of the above quantities has been systematized. Linear dependencies allowing a priori evaluation of thermodynamic and molecular characteristics of pyridines have been stated. Correlations of the 2,2'-bipyridines pK(a), values for aqueous solutions with the gaseous-phase proton affinities have been found. (C) 2002 Wiley Periodicals, Inc.
引用
收藏
页码：229 / 241
页数：13
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