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Updated: Oct 10, 2026

Imine Metathesis by Silica-Supported Catalysts Using the Methodology of Surface Organometallic Chemistry
Published on: October 18, 2019
Infrared and Raman spectra and theoretical study of methyl trifluoromethyl sulfone, CF3SO2CH3
L E Fernández1, A B Altabef, A C Fantoni
1Instituto de Química y Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Argentina.
Abstract:
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.
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