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- W2093399357 abstract "The energetics of protonation of pyridine and a series of its derivatives, as well as the energetics of formation of hydrogen-bonded N...H...N homocomplexed cations in systems involving substituted pyridines and conjugate cationic acids were investigated by means of restricted Hartree−Fock (RHF) and Møller−Plesset (MP2) ab initio calculations. The Gaussian functional basis set 6-31G* was employed to calculate energy and Gibbs free energy of protonation and cationic homoconjugation in the gas phase. The proton potential of a homocomplexed pyridine cation exhibits a double minimum with a 5.7 kcal/mol energy barrier, which could be reduced to 2.7 kcal/mol by accounting for a thermodynamic correction factor. The calculated protonation energies, ΔEprot, and Gibbs free energies, ΔGprot, have been found to correlate well with the acid dissociation constants (expressed as pKa values) in acetonitrile. On the contrary, the calculated energies, ΔEBHB+, and Gibbs free energies, ΔGBHB+, of formation of the homocomplexes do not correlate with the cationic homoconjugation constant values (expressed as log10 KBHB+) determined in acetonitrile." @default.
- W2093399357 created "2016-06-24" @default.
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- W2093399357 date "2001-06-19" @default.
- W2093399357 modified "2023-09-23" @default.
- W2093399357 title "Ab Initio Study of the Energetics of Protonation and Homocomplexed Cation Formation in Systems with Pyridine and Its Derivatives" @default.
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- W2093399357 doi "https://doi.org/10.1021/jp010329m" @default.
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