Quantitative structure–property relationships in the pyridine series

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. © 2002 Wiley Periodicals, Inc. Heteroatom Chem 13:229–241, 2002; Published online in Wiley Interscience (www.interscience.wiley.com). DOI 10.1002/hc.10013