Assessing the Structure of Protic Ionic Liquids Based on Triethylammonium and Organic Acid Anions

We present a computational analysis of the short-range structure three protic ionic liquids based on strong organic acids: trifluoracetate, methanesulfonate, and triflate triethylammonium. Accurate ab initio computations carried out gas-phase dimers show that protonation triethylamine is spontaneous. have identified anion-cation binding motif due to presence hydrogen bond electrostatic interactions. The strength magnitude energy decrease in order trifluoroacetate ≳ methanesulfonate > triflate. corresponding simulations bulk phases, obtained using semiempirical evaluation interatomic forces, reveal short timescales, state remains highly ionized cation-/anion-binding preserved while no other peculiar structural features seem emerge.