Quantum-chemical Modeling of the Stacking mechanism for the 1H-4H Proton transfer in Pyridine derivatives. A DFT study
Author Affiliations
- 1Department of Chemistry, Ivane Javachishvili Tbilisi State University, 0179, Georgia
- 2Department of Chemistry, Ivane Javachishvili Tbilisi State University, 0179, Georgia
- 3Department of Chemistry, Suchumi State University, 0186, Georgia
Res.J.chem.sci., Volume 6, Issue (3), Pages 66-68, March,18 (2016)
Abstract
The stacking mechanism of the 1H-4H proton transfer in 4-pyridone, 4-pyridinthione and p-amino-pyridine are constructed. For quantitative description of this process by means of the quamtum-chemical method density functional theory (DFT) the activation energy (&
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