A quantum chemical guided interpretation of the infrared and Rama spectra of trimethyl silyl trifluoromethanesulfonate CF3SO2OSi(CH3)3

L. E. FERNÁNDEZ; A. BEN ALTABEF; E. L. VARETTI

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER SCIENCE BV

Año: 2000 vol. 553 p. 255 - 265

0022-2860

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 6-31Gpp basis set. The calculations predict a gauche density functional theory (DFT) methods, with a B3LYP functional and the 6-31Gpp basis set. The calculations predict a gauche density functional theory (DFT) methods, with a B3LYP functional and the 6-31Gpp basis set. The calculations predict a gauche density functional theory (DFT) methods, with a B3LYP functional and the 6-31Gpp basis set. The calculations predict a gauche density functional theory (DFT) methods, with a B3LYP functional and the 6-31Gpp basis set. The calculations predict a gauche density functional theory (DFT) methods, with a B3LYP functional and the 6-31Gpp basis set. The calculations predict a gauche density functional theory (DFT) methods, with a B3LYP functional and the 6-31Gpp basis set. The calculations predict a gauche density functional theory (DFT) methods, with a B3LYP functional and the 6-31Gpp basis set. The calculations predict a gauche 3SO2OSi(CH3)3 using density functional theory (DFT) methods, with a B3LYP functional and the 6-31Gpp basis set. The calculations predict a gauchepp 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. q 2000 Elsevier Science B.V. All rights reserved. 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. q 2000 Elsevier Science B.V. All rights reserved. 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. q 2000 Elsevier Science B.V. All rights reserved. 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. q 2000 Elsevier Science B.V. All rights reserved. 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. q 2000 Elsevier Science B.V. All rights reserved. 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. q 2000 Elsevier Science B.V. All rights reserved. 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. q 2000 Elsevier Science B.V. All rights reserved. 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. q 2000 Elsevier Science B.V. All rights reserved. 3)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. q 2000 Elsevier Science B.V. All rights reserved.q 2000 Elsevier Science B.V. All rights reserved. Keywords: Trimethylsilyl; Trifluoromethanesulfonate; DFT calculations; Infrared; Raman: Trimethylsilyl; Trifluoromethanesulfonate; DFT calculations; Infrared; Raman