Abstract
Quantum-chemical calculations of the optimum geometries and vibrational spectra for complexes of acetonitrile (AN) with Li+, Na+, K+, and Mg2+ cations were performed at the B3LYP/6-31+G(d, p) level. The best fit between the calculated and experimental frequency shifts for intramolecular vibrations of coordinated AN as compared to those of uncoordinated AN was observed for coordination number n = 4 for Li+, Na+, and K+ and n = 6 for Mg2+. It was found that the ion-molecule vibrational frequency (cation-solvent) was most sensitive to the number of molecules in the solvation shell.
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