Assessing the propensity toward ionization in nanosized clusters of protic ionic liquids by Ab-initio methods

Nanosized clusters of protic ionic liquids are investigated using ab-initio DFT methods to understand their propensity to remain ionic. Protic ionic liquids are based on acid/base pairs and are ionic because of proton transfer from the acid to the base. Two prototypical ionic liquids based on triethylamine and two acids of different strengths are used here to trace the tendency toward proton transfer when the system size is gradually increased from an isolated pair of molecules to cluster of several pairs. We have found that the compounds based on the weak acid shows the existence of a well-defined minimal size that represents the threshold for the onset of ionization phenomena.