پديدآورندگان :
Zare Morteza Department of Chemistry, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran , Moosavi Sara s-moosavi@mscstu.scu.ac.ir Department of Chemistry, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran; , Mahdavifar Zabiholah Department of Chemistry, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran
كليدواژه :
ionic liquids , dicationic ionic liquids , DFT , geometrical structure
چكيده فارسي :
Density functional theory (DFT) calculations have been performed to study the geometrical and electronic structures of the dication and ion pair in the germinal dicationic ionic liquid 1,3-bis[N-methylpyrrolidinium-yl]propane bromide, [C3(mpy)2]Br2. The relative stabilities of possible conformers of dication and ion pair were calculated and the geometrical structures of the most stable conformers were found. The interaction energy between the dication and two Br anions was computed and compared with the imidazolium correspondent, [C3(mim)2]Br. The multiple H-bonds are observed between the cation and anion.
