1
Department of Chemistry, Tbilisi State University, Tbilisi 0179, Georgia
2
Department of Chemistry, Sukhumi State University, Tbilisi 0186, Georgia
Abstract
The stacking mechanism of the 1H-4H proton transfer in 4-pyridone, 4-pyridinthione and p-aminopyridine are constructed. For quantitative description of this process by means of the quamtumchemical method density functional theory (DFT) the activation energy (<E#), reaction energy (<E) and tautomeric equilibrium constant (KT) has been calculated. The results of calculations have shown, that the values of the energetical and kinetical characteristics, from the point of view of chemical reactions, in reasonable limits varies, that allows one to make the conclusion in favour of competence of the offered stacking mechanism for the 1H-4H proton transfer in pyridine derivatives. It is a new one-stage synchronous and unique mechanism for the 1H-4H proton transfer.
Kereselidze, J., Kvaraia, M., & Mikuchadze, G. (2015). Quantum-chemical modeling of the stacking mechanism for the 1H-4H proton transfer in pyridine derivatives. A DFT study. Journal of Physical & Theoretical Chemistry, 12(3), 277-279.
MLA
Jumber Kereselidze; Marine Kvaraia; George Mikuchadze. "Quantum-chemical modeling of the stacking mechanism for the 1H-4H proton transfer in pyridine derivatives. A DFT study". Journal of Physical & Theoretical Chemistry, 12, 3, 2015, 277-279.
HARVARD
Kereselidze, J., Kvaraia, M., Mikuchadze, G. (2015). 'Quantum-chemical modeling of the stacking mechanism for the 1H-4H proton transfer in pyridine derivatives. A DFT study', Journal of Physical & Theoretical Chemistry, 12(3), pp. 277-279.
VANCOUVER
Kereselidze, J., Kvaraia, M., Mikuchadze, G. Quantum-chemical modeling of the stacking mechanism for the 1H-4H proton transfer in pyridine derivatives. A DFT study. Journal of Physical & Theoretical Chemistry, 2015; 12(3): 277-279.
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