Elucidation of the nature of noncovalent interactions between ionic liquids (ILs) and halogenated molecules is of particular importance for both fundamental research and drug development. Herein, the noncovalent interactions between 1-butyl-3-methyl-imidazolium acetate and three halobenzenes C F X (X=I, Br, H) were investigated. The iodine derivative shows the strongest interaction with the IL, followed by C F Br and C F H. As indicated by the positive/negative peaks and "multi/two-state" phenomena in the excess IR spectra, combined with DFT calculations, various interaction modes were differentiated. Three complexes, namely anion-C F I, anion-2 C F I, and ion-pair-C F I in the IL-C F I system were identified, whereas only ion-pair-C F Br/C F H complexes, together with self-associates, were found in the other two systems. A possible reason for the behavior of the IL-C F I system could be that the iodine-based halogen-bonding interactions in the system are strong enough to break interactions between the IL cations and anions. This might make C F I a good co-solvent to regulate the properties of acetate-based ILs.
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