Calculation of Vibrational Spectra of Coordinated Perchlorate Ion in Dipolar Aprotic Solvents

The vibrational spectrum of perchlorate ion coordinated to Li+, Na+, and Mg2+ cations in dipolar aprotic solvents (DAS) was studied using Hartree–Fock methods not taking into account (RHF) and accounting partially for electron correlation (MP2) and B3LYP density functional theory within the polarized continuum model (PCM). Experimental and calculated spectrum–structure correlations for coordinated perchlorate-ion complexes in DAS were analyzed. It was found that the best fi t of the experimental and calculated vibrational spectra was achieved by taking into account the electron correlation and non-specific solvation.