Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1410023 | Journal of Molecular Structure | 2010 | 8 Pages |
Abstract
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)2SO)6]2+ cation equilibrium geometry under S6 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 Td point group, at the same level of theory.
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Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Elżbieta Szostak, Kacper Drużbicki, Edward Mikuli,