Screening Ionic Liquids Based on Ionic Volume and Electrostatic Potential Analyses

Ionic liquids (ILs) are known to have tunable solvation properties, based on the pairing of different anions and cations, but the compositional landscape is vast and challenging to navigate efficiently. Some computational screening protocols are available, but they can be either time-consuming or difficult to implement. Herein, we perform a detailed investigation of the fundamental role of electrostatic interactions in these systems. We effectively develop a bridge between the previous volume-based approach with a quantum structure–property relationship approach to create fast, simple screening guidelines. We propose a new parameter that is applicable to both monovalent and multivalent ions, the ionic polarity index (IPI), which is defined as the ratio of the average electrostatic surface potential (V̅) of the ion to the net charge of the ion (q). The IPI correlation has been tested on a diverse data set of 121 ions, and reliable predictions can be obtained within a homologous series of IL compounds.