Comparative study on interactions between ionic liquids and pyridine/hexane

Density functional calculations have been performed to investigate the interactions of two neutral ionic liquids of 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM]+[PF6]−) and 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM]+[BF4]−) and pyridine/hexane. The calculated results reveal that the predominant interactions of C2H2⋯F hydrogen bonds in [BMIM]+[PF6]− or [BMIM]+[BF4]− were not altered by pyridine/hexane. The interactions between [BMIM]+[PF6]−/[BMIM]+[BF4]− and pyridine are stronger than that between [BMIM]+[PF6]−/[BMIM]+[BF4]− and hexane. The interactions between [BMIM]+[PF6]− and pyridine/hexane are stronger than that between [BMIM]+[BF4]− and pyridine/hexane.