The electronic and topological properties of interactions between 1-butyl-3-methylimidazolium hexafluorophosphate/tetrafluoroborate and thiophene

Density functional calculations have been performed to explore the interactions of thiophene and two ionic liquids of 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM](+)[PF6](-)) and 1-butyl3-methylimidazolium tetrafluoroborate ([BMIM](+)[BF4](-)). The electronic properties and topological properties of [BMIM](+)[PF6](-)-thiophene and [BMIM](+)[BF4](-)-thiophene were analyzed. The calculated results reveal that the dominant interactions of C2-H2 center dot center dot center dot F hydrogen bonds in [BMIM](+)[PF6](-) or [BMIM](+)[BF4](-) were not destroyed by the thiophene interactions with [BMIM](+)[PF6](-) and [BMIM](+)[BF4](-). The C-H ([BMIM](+))center dot center dot center dot pi (thiophene) hydrogen bonds and H(thiophene)center dot center dot center dot F([PF6](-) or [BF4](-)) hydrogen bonds play crucial roles in the adsorption of thiophene on [BMIM](+)[PF6](-) and [BMIM](+)[BF4](-) (C) 2012 Elsevier Inc. All rights reserved.