Abstract
Anion solvation in acetonitrile solutions was comparatively studied using FTIR spectroscopy and quantum chemical calculations at the RTF+MP2/6-311G** level of theory with solvation model density (SMD) corrections. Infrared spectra for all stable anionic complexes X-(CH3CN)n (where X-=Br- (monatomic halide), ClO4- (polyatomic tetrahedral), AsF6- (polyatomic octahedral), CF3SO3- (polyatomic ethane-like) and n=1-8) were calculated and subsequently used in the analysis of the FTIR spectra of (Bu4N)X and LiX acetonitrile solutions across a wide range of concentrations. Spectroscopic manifestations of solvation were established for all X- examined. The results for all four anions under investigation were generalized to reveal the regularities of anion solvation by acetonitrile.
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