Abstract
• Two PILs sharing the same anion were studied, that is, TEA/MsO and TEOA/MsO. • Abilities of different computational methods to study of these PIL structures are discussed. • Effects of multiparticle interactions on the structure and binding of ions are analysed. • Interionic interactions in TEOA/MsO are stronger than in TEA/MsO. • In the mesylate-based PIL the TEOA cation is in the endo-conformation. In order to conceive nature of protic ionic liquids (PILs) and reveal how the terminal hydroxyl groups in the cation affect the liquid structure we analyse the results on quantum-chemical calculations of single ion pairs of two different PILs sharing the same mesylate anion: triethylammonium-mesylate (TEA/MsO) and triethanolammonuim-mesylate (TEOA/MsO), in combination with molecular dynamics simulations. In this study, it has been revealed that in the single TEA/MsO ion pair as well as in the bulk phase, one strong short and linear (N-)H…O(-S) hydrogen bond between cation and anion is formed. In the TEOA/MsO, formation of several hydrogen bonds involving cation’s hydrogen atoms both in the NH or OH groups is possible. In addition, whereas in a single ion pair TEOA/MsO the strongest bond is (N-)H…O(-S), in the bulk phase the bond (O-)H…O(-S) becomes the strongest. Endo conformation of the TEOA cation, being typical for its isolated state, it persists both in the ion pair and in the bulk phase. However, while in the isolated ion pair no intracationic hydrogen bonds are formed, in the bulk phase formation of these bonds is highly probable.
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