  The interactions of ionic liquids (ILs) with organic solutes are of interest
to many applications involving the use of ILs as task-specific solvents, such
as in sensing devices or catalysis. However, currently little is known about
these specific interactions. The interactions of two structurally-similar
organic analytes with different functional groups (alkyne and cyanide) in the
IL [C2C1Im][MeSO4] are studied via density functional theory. By analysing the
type and strength of the interactions between the organic solutes and ionic
liquid using explicit solvation, the study aims to better understand of the
possible noncovalent interactions between them. Implicit solvation models were
also adopted to obtain solvation energies from solvent continuum. The
understanding of IL-solute interactions and solubilities are critical in many
applications such as improving the analytical performance of ILs-based sensors.
