Abstract

We herein establish that molecular models based on multiparametric equations, built up from electronic indices representing the Hydrogen Bond Acidity (HBA), and Basicity (HBB) together with the solvent polarity and designed for successfully predicting the solubility of CO2 in ionic liquids (ILs), demands the condition that both the Electrophilic and Nucleophilic domains must be strongly localized in the solvent structure. This localization arises from an intramolecular charge transfer within the dipole model representing the IL, which is induced by a mutual polarization mechanism between the anion and cation domains and framed on the principle of chemical potential inequality.