Le. Fernandez et al., Experimental and theoretical vibrational study of silyl trifluoromethanesulfonate, CF3SO2OSiH3, SPECT ACT A, 56(6), 2000, pp. 1101-1110
Citations number
21
Categorie Soggetti
Spectroscopy /Instrumentation/Analytical Sciences
Journal title
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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.