Title of article :
Quantum-chemical modeling of the stacking mechanism for the 1H-4H proton transfer in pyridine derivatives. A DFT study
Author/Authors :
Kereselidze, Jumber Department of Chemistry - Tbilisi State University , Kvaraia, Marine Department of Chemistry - Sukhumi State University , Mikuchadze, George Department of Chemistry - Tbilisi State University
Pages :
3
From page :
277
To page :
279
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 (
Keywords :
DFT calculations , Stacking mechanism , Proton transfer , Pyridine derivatives
Journal title :
Astroparticle Physics
Serial Year :
2015
Record number :
2422990
Link To Document :
