A quantum chemical guided interpretation of the infrared and Raman spectra of trimethylsilyl trifluoromethanesulfonate, CF3SO2OSI(CH3)3

Abstract

The optimized structure and the wavenumbers of the normal modes of vibration were calculated for CF3SO2OSi(CH3)3 using density functional theory (DFT) methods, with a B3LYP functional and the 6-31G(**) basis set. The calculations predict a gauche conformation of the Si(CH3)3 group with respect to the rest of the molecule, in agreement with the conformations found experimentally and theoretically for related molecules. The infrared spectra of the gas and liquid phases as well as the Raman spectrum of the liquid substance were obtained and interpreted on the basis of the calculated spectrum and the published data for related substances.