شماره ركورد كنفرانس :
3834
عنوان مقاله :
STUDY OF PHYSICOCHEMICAL PROPERTIES OF THE NANO STRUCTURES OF DICATIONIC IMIDAZOLIUM-BASED IONIC LIQUIDS
پديدآورندگان :
Roohi Hossein Fathiparima@gmail.com Department of Chemistry, faculty of science, University of guilan, rasht, Iran; , Fathi Parima Department of Chemistry, faculty of science, University of guilan, rasht, Iran
كليدواژه :
Dication , Interaction energy , Density Functional Theory
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
Density functional Theory at the M0-62X/6-311++G(d,p) level of theory was used to calculate the geometry and energetic properties of Dication-based ionic liquids ([IMC2][Y1-6]). Results reveal that there is a strong H-bonding interaction between Bis-(3-methyl-1-imidazolium)-ethylene ([IMC2]+) cation and the six different conventional anions (Y1= CH3CO2-, Y2= NO3 ,Y3= BF4 ,Y4= ClO4 ,Y5= PF6 and Y6= C(CN)3). The comparison of interaction Energy (ΔE) calculated shows that the interaction in [IMC2] [Y1] is stronger than other ionic liquids. The results show that the position of anions have many effects to the value of the binding energy of DILs studied.
