CEQUINOR   05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Bis (trifluoromethyl) sulfone, CF3SO2CF3: Synthesis, vibrational and conformational
Autor/es:
M. E. DEFONSI LESTARD; L. A. RAMOS; M. E. TUTTOLOMONDO; S. E. ULIC; A. BEN ALTABEF
Revista:
SPECTROCHIMICA ACTA A: MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Editorial:
ELSEVIER
Referencias:
Lugar: Amsterdam; Año: 2012 vol. 96 p. 332 - 332
ISSN:
0584-8539
Resumen:
Bis (trifluoromethyl) sulfone, CF3SO2CF3, was obtained as a byproduct in the synthesis of CF3SO2SCF3. The compound was characterized by infrared and Raman spectroscopy as well quantum chemical calculations. Quantum mechanical calculations indicate the possible existence of two conformers symmetrically equivalent with C2 symmetry. The preference for the staggered form was studied using the total energy scheme and the natural bond orbital (NBO) partition scheme. Additionally, the total potential energy was deconvoluted using a sixfold decomposition in terms of a Fourier-type expansion, showing that the hyperconjugative effect was dominant in stabilizing the staggered conformer. Infrared and Ramanspectra of CF3SO2CF3 were obtained. Harmonic vibrational wavenumbers and a scaled force field were calculated, leading to a final root mean-square deviation of 7.8 cm1 when comparing experimental and calculated wavenumbers3SO2CF3, was obtained as a byproduct in the synthesis of CF3SO2SCF3. The compound was characterized by infrared and Raman spectroscopy as well quantum chemical calculations. Quantum mechanical calculations indicate the possible existence of two conformers symmetrically equivalent with C2 symmetry. The preference for the staggered form was studied using the total energy scheme and the natural bond orbital (NBO) partition scheme. Additionally, the total potential energy was deconvoluted using a sixfold decomposition in terms of a Fourier-type expansion, showing that the hyperconjugative effect was dominant in stabilizing the staggered conformer. Infrared and Ramanspectra of CF3SO2CF3 were obtained. Harmonic vibrational wavenumbers and a scaled force field were calculated, leading to a final root mean-square deviation of 7.8 cm1 when comparing experimental and calculated wavenumbers