Quantitative Correlations for the Estimation of Thermodynamic and Molecular Properties of Pyridines and 2,2′-Bipyridyines |
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Authors: | A N Pankratov |
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Institution: | (1) N. G. Chernyshevskii Saratov State University, Saratov, 410012, Russia |
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Abstract: | 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.__________Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 3, 391–402, March, 2005. |
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Keywords: | 2 2′ -bipyridine pyridine dipole moment quantitative structure-property relations basicity ionization potential heat of formation entropy |
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