Comparative study on interactions between ionic liquids and pyridine/hexane

Abstract Density functional calculations have been performed to investigate the interactions of two neutral ionic liquids of 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM] + [PF 6 ] − ) and 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM] + [BF 4 ] − ) and pyridine/hexane. The calculated results reveal that the predominant interactions of C2 H2⋯F hydrogen bonds in [BMIM] + [PF 6 ] − or [BMIM] + [BF 4 ] − were not altered by pyridine/hexane. The interactions between [BMIM] + [PF 6 ] − /[BMIM] + [BF 4 ] − and pyridine are stronger than that between [BMIM] + [PF 6 ] − /[BMIM] + [BF 4 ] − and hexane. The interactions between [BMIM] + [PF 6 ] − and pyridine/hexane are stronger than that between [BMIM] + [BF 4 ] − and pyridine/hexane.