Abstract
The association of ions in solutions of lithium trifluoromethanesulfonate in acetonitrile is studied via quantum chemistry and Fourier-transform infrared spectroscopy (FT-IR). Quantum-chemical calculations are performed using the attached-molecule approach, allowing for the influence of a polarized solvent medium for {Li+CF3SO$$_{3}^{ - }$$}m(CH3CN)n solvated neutral ionic associates (where m = 1 (ion pair) and 2 (ion quadrupole)). Vibrational spectra calculated at the RHF + MP2/6-311G** + SMD level of theory are used to identify ionic associates in IR spectroscopic studies of LiCF3SO3 acetonitrile solutions (25°C and 0.05–1.28 mol/kg range of concentrations). {Li+CF3SO$$_{3}^{ - }$$}(CH3CN)3 ion pairs are found in all solutions; {Li+CF3SO$$_{3}^{ - }$$}2(CH3CN)2 ionic quadrupoles appeared at concentrations of ≥0.55 mol/kg. Characteristic changes in spectra of a CF3SO$$_{3}^{ - }$$ polyatomic anion, due to different solvated ionic associates (ion pairs and quadrupoles), are observed.
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