Article ID Journal Published Year Pages File Type
1410023 Journal of Molecular Structure 2010 8 Pages PDF
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.
Related Topics
Physical Sciences and Engineering Chemistry Organic Chemistry
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