QUANTITATIVE CORRELATIONS FOR THE ESTIMATION OF THERMODYNAMIC AND MOLECULAR PROPERTIES OF PYRIDINES AND 2,2'-BIPYRIDYINES
DOI:
https://doi.org/10.1007/8349Keywords:
2, 2'-bipyridine, pyridine, dipole moment, quantitative structure-property relations, basicity, ionization potential, heat of formation, entropyAbstract
Standard heats of formation, entropies, ionization potentials, and molecular dipole moments of a series of pyridines have been calculated by MNDO, AM1 and PM3 methods. Linear relationship have been established which permit a priori estimation of thermodynamic and molecular characteristics of pyridines. Correlation have been found between the values of pKa for 2,2'-bipyridines for aqueous solutions and their gas phase proton affinities.
How to Cite
Pankratov, A. N. Chem. Heterocycl. Compd. 2005, 41, 340. [Khim. Geterotsikl. Soedin. 2005, 391.]
For this article in the English edition, see DOI 10.1007/s10593-005-0153-0
