On the behavior of imidazolium versus pyrrolidinium ionic liquids as extractants of phenolic compounds from water: Experimental and computational analysis

In order to provide a better understanding of the effect of the cation nature (aromatic and non-aromatic) as well as the role of the phenolic structure on the extraction ability of the ILs, the quantum chemical COSMO -RS method was used to seek an explanation in terms of molecular interactions between the solvents and the phenolic compounds. Overall results support that the aromatic nature of cations does not seem to be the predominant factor driving the extraction process, with hydrogen bonding significantly contributing to competitive solute-solvent interactions which promote the transfer of the phenolic compounds from the aqueous phase to the IL phase.