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The energies and Gibbs free energies of protonation and homocomplexed cation formation were determined by ab initio methods at the RHF, MP2 levels and in the PCM solvation model for 15 4-nitropyridine derivatives using the 6-311+G** basis set. The results of ab initio calculations confirmed that the acidity constants in the non-aqueous media studied changed in terms of their substituent effects and...
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