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1 Polish Journal of Chemistry

1 2002

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A Comparison of Basicities of Substituted Pyridines and Pyridine N-Oxides

Makowski M., Kozak A., Chmurzyński L.

Polish Journal of Chemistry

2002

Vol. 76 / nr 4

581-588

The basicity of pyridine and its derivatives, as representatives of monocyclic heterocyclic N-bases, has been compared with that of pyridine N-oxide and its derivatives representing the class of heterocyclic monocyclic oxygen-containing bases. The basicities have been compared both in the gas phase and in solution. To do this, correlated were both calculated (at RHF, MP2 levels and using SCRF and PCM methods) energy parameters, _Eprot and _Gprot, with experimental pKa values for a particular class of the bases, as well as theoretical and experimental characteristics of the two classes of compounds studied. Results of the correlations paved the way to discussion of the effect of the medium on basicity of both classes of compounds, as well as enabled to compare the basicities of these very important classes of organic bases in a quantitative way.