What quantum chemical simulations tell us about the infrared spectra, structure and interionic interactions of a bulk ionic liquid

The IR spectra of bulk ionic liquids [Emim][BF 4 ] and [Emim-d][BF 4 ] are reproduced by simulations for cluster ([Emim][BF 4 ]) 8 , characterized by H-bonds of all CH moieties of the imidazolium ring with [BF 4 ] − anions with enthalpies of 1.2–1.5 kcal mol −1 .