Ionic liquids as solvents of polar and non-polar solutes: affinity and coordination

The use of ionic liquids (ILs) as highly tuneable solvents requires a deep understanding of the intermolecular interactions they can establish with the solutes. In the present work, we study the solvation patterns of two small but highly important molecules in the framework of IL properties and applications, namely H2O and CO2. Density functional theory (DFT) and ab initio molecular dynamics (AIMD) techniques are used for a systematic study of the interactions established between the solute and the solvent, identifying the influence of the non specific and specific interactions on the affinity of the IL for the solute, and how these interactions change with the surrounding environment. The nature, spatial distribution and strength of these interactions are described by means of topological analysis of the electronic density of the system.