Decomposition, interpretation and prediction of various ionic liquid solvation parameters: Kamlet-Taft, Catalán and Reichardt's ETN

In this study, we report a successful application of designed regression analysis to decompose the Kamlet-Taft, Catalán, and Reichardt's parameters of ionic liquids into their constituent ionic components. Our method provides a systematic pathway to accurately predict the solvation parameters of yet-unexplored combinations of cations and anions. Moreover, this decomposition into singular ionic constituents has been coupled with quantum-mechanical calculations of the ionization potential, the electron and proton affinity, permitting a direct correlation between the solvation parameter and the physico-chemical as well as quantum-mechanical properties at the molecular level. The ionization potential and electron affinity may serve as easily accessible and comprehensive descriptors for predicting solvation parameters of novel cations and anions. This integrated approach provides a sophisticated interpretation of the values associated with ionic liquids, thereby advancing our comprehension of their intricate nature. © 2024 The Authors