Computer-Aided Molecular Design of Ionic Liquids: An Overview

Abstract

Computer-aided molecular design (CAMD) is a technique that helps select potential target molecules that will have desired properties before synthesis and testing in the laboratory, and provides an excellent complement to the chemical intuition possessed by experimentalists. Property predictions are obtained from a quantitative structure–property relationship (QSPR) that links changes at the molecular structure level to differences in the macroscopic properties. Ionic liquids (ILs) offer an excellent opportunity for the application of CAMD because of the numerous possible combinations of cations and anions available to fine-tune physical properties. In addition, there are many innovative applications of ILs where CAMD could make an impact. In this overview, we present the general methodology for CAMD with QSPR, and describe recent progress in this area related to ILs.