Web of Science (Emerging Sources Citation Index)
1. 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

Elahe Faramarzi; Reza Ghiasi; Masumeh Abdoli- Senejani

Volume 2, Issue 2 , February 2020, , Pages 187-195

http://dx.doi.org/10.33945/SAMI/ECC.2020.2.4

Abstract
  This research aimed at exploring the stabilities of conformers of 1,4-dioxane-2,3-bis(pyridin-1-ium) and 1,4-dioxane-2,5-bis(pyridin-1-ium) molecules at the B3LYP/6-311+G(d,p) theory level. To this goal, estimations of the total energies and dipole moments of the axial and equatorial conformations were ...  Read More

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