Abstract
Solute-solvent interactions are often evaluated to understand and explain gas solubilities. This information is regularly used to interpret gas solubility and separation within ionic liquids (ILs). Here, we use several different quantum chemical and previous molecular dynamics simulation results to show that strong solute–solvent interactions neither lead to high solubility nor to high selectivity, with respect to other solutes. Instead, the solute–solvent interaction strength with different isolated IL ions is affected by the electrostatic extremes. Also, the solute–solvent interaction with different IL molecules is strongly correlated to the molecular volumes or polarizabilities (within a series of same-anion based ILs).
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