Title of article :
NBO and QTAIM investigations of the conformers of 1, 4-dioxane-2, 3-bis(pyridin-1-ium) and 1, 4-dioxane-2, 5-bis(pyridin-1-ium) molecules
Author/Authors :
Faramarzi ، Elahe Department of Chemistry - Faculty of science - Islamic Azad University, Arak Branch , Ghiasi ، Reza Department of Chemistry - Faculty of science - Islamic Azad university, East Tehran branch , Abdoli- Senejani ، Masumeh Department of Chemistry - Faculty of science - Islamic Azad University, Arak Branch
Abstract :
This research aimed at exploring the stabilities of conformers of 1, 4dioxane2, 3bis (pyridin1ium) and 1, 4dioxane2, 5bis(pyridin1ium) molecules at the B3LYP/6311+G (d,p) theory level. To this goal, estimations of the total energies and dipole moments of the axial and equatorial conformations were first done for the mentioned molecules. CN and CO bond distances were calculated and these variations were explained with the negative hyperconjugative anomeric effects. The negative hyperconjugative anomeric effect on the axial conformer was illustrated by NBO analysis and the interactions responsible for the effect were explored. Also, QTAIM study was used for illustration of the CN and CC bonds in the studied systems.
Keywords :
1 , 4 , Dioxane , negative hyperconjugative effect , conformers , Natural Bond Orbital Analysis (NBO) , quantum theory of atoms in molecules (QTAIM)
Journal title :
Eurasian Chemical Communications
Journal title :
Eurasian Chemical Communications
