Experimental and theoretical vibrational study of silyl trifluoromethanesulfonate, CF3SO2OSiH3

Infrared and Raman spectra were obtained for liquid silyl trifluoromethanes ulfonate, a silylating agent of limited stability. The molecular geometry w as optimized by means of density functional theory and Moller-Plesset secon d order perturbation theory methods, using different basis sets. The optimi zed structure presents a gauche conformation, similar to that adopted by me thyl trifluoromethanesulfonate, which was determined experimentally a short time ago. The wavenumbers for the normal modes of vibration and the corres ponding force constants were also calculated, facilitating the interpretati on of the vibrational data. The harmonic force constants given by theory we re scaled to reproduce adequately the experimental wavenumbers. (C) 2000 El sevier Science B.V. All rights reserved.