Infrared and Raman spectra and theoretical study of methyl trifluoromethyl sulfone, CF3SO2CH3.

  title={Infrared and Raman spectra and theoretical study of methyl trifluoromethyl sulfone, CF3SO2CH3.},
  author={L. Fern{\'a}ndez and A. B. Altabef and A. Fantoni and E. Varetti},
  journal={Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy},
  volume={56A 12},
The infrared and Raman spectra were obtained for liquid CF3SO2CH3, as well as the infrared spectrum of the gaseous substance. The molecular geometry was optimized by means of the Hartree-Fock (HF), second order electron correlation (MP2) and density functional theory (DFT) procedures of quantum chemistry, resulting in a structure with Cs symmetry. The wavenumbers corresponding to the normal modes of vibration were calculated using the DFT (B3LYP/6-31G**) approximation and their agreement with… Expand
2 Citations
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