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

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 chem...

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Bibliographic Details
Published in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2000-11, Vol.56A (12), p.2379-2389
Main Authors: Fernández, L E, Altabef, A B, Fantoni, A C, Varetti, E L
Format: Article
Language:English
Subjects:
Spectrophotometry, Infrared
Spectrum Analysis, Raman
Sulfones - chemistry
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Summary: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 the measured values improved after scaling of the associated force field. An assignment of bands is proposed on the basis of such calculations and the comparison with related molecules.
ISSN:1386-1425
DOI:10.1016/S1386-1425(00)00299-7