A quantum chemical guided interpretation of the infrared and Raman spectraof trimethylsilyl trifluoromethanesulfonate, CF3SO2OSi(CH3)(3)

The optimized structure and the wavenumbers of the normal modes of vibratio n were calculated for CF3SO2OSi(CH3)(3) using density functional theory (DF T) methods, with a B3LYP functional and the 6-31G** basis set. The calculat ions predict a gauche conformation of the SI(CH3)(3) group with respect to the rest of the molecule, in agreement with the conformations found experim entally and theoretically For related molecules. The infrared spectra of th e gas and liquid phases as well as the Raman spectrum of the liquid substan ce were obtained and interpreted on the basis of the calculated spectrum an d the published data for related substances. (C) 2000 Elsevier Science B.V. All rights reserved.