Implicit and Explicit Solvent Models for the Solubility of 1,4-Diethynylbenzene and Terephthalonitrile in Ionic Liquids

Abstract

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.