T heoretical study of g eminal dicationic ionic liqui ds ۱ ,۳- bis[۳- methylimidazolium-۱-yl]butane halides

Gemi nal dicationic ionic liquids DILs hav e higher melting point, wider liquid range, and better thermal stability compared to conventio nal monoc ationic ILs[۱-۳]. wecalculated the ۱,۳- bis[۳-methylimida zolium-۱-y l]butane ([C۴(mim)۲۲+] dication (Fig. ۱) and ۱,۳- bis[۳- methylimidazoliu m-۱-yl]buta ne halides ([C۴(mim)۲ X۲], X=halides=F¯, C l¯, Br¯ and I¯)dicati onic ionic liquid structures, stable c onfiguratio ns, ionic interactions and hydrogen bond and co mpared with each other.

کلیدواژه ها:

Geminal dicationi c ionic liqu id ، electronic structure ، DFT