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-butyl-3-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 C2H2⋯F hydrogen bonds in [BMIM]+[PF6]− or [BMIM]+[BF4]− were not destroyed by the thiophene interactions with [BMIM]+[PF6]− and [BMIM]+[BF4]−. The CH ([BMIM]+)⋯π (thiophene) hydrogen bonds and H(thiophene)⋯F([PF6]− or [BF4]−) hydrogen bonds play crucial roles in the adsorption of thiophene on [BMIM]+[PF6]− and [BMIM]+[BF4]−.

The dominant interactions of C2H2⋯F hydrogen bonds in [BMIM]+[PF6]− and [BMIM]+[BF4]− were not destroyed by thiophene interactions. The CH ([BMIM]+)⋯π (thiophene) hydrogen bonds and H(thiophene)⋯F([PF6]− or [BF4]−) hydrogen bonds play crucial roles in the adsorption of thiophene on ionic liquids.Figure optionsDownload high-quality image (141 K)Download as PowerPoint slideHighlights
► Interactions of thiophene and ILs were studied.
► Hydrogen bonds in ILs were not destroyed by thiophene.
► The CH⋯π hydrogen bonds exist.
► The H⋯F hydrogen bonds occur.