Molecular structure and vibrational spectrum of [Mg((CH3)2SO)6](ClO4)2 studied by infrared and Raman spectroscopies and DFT computations

The Fourier-transform Raman and infrared spectra were recorded in the solid state and interpreted by comparison with theoretical spectra derived from density functional theory (DFT) calculations. The [Mg((CH3)(2)SO)(6)](2+) cation equilibrium geometry under S-6 symmetry, harmonic vibrational frequencies and related infrared and Raman scattering intensities were determined using B3LYP/6-311++G(3df,p) level of theory. Very good agreement between the theoretical and the experimental spectra justify an appropriateness of the used approach. Analogous, additional calculations were performed separately for the ClO4- anion within T-d point group, at the same level of theory. (C) 2010 Elsevier B.V. All rights reserved.