INVESTIGADORES
DEFONSI LESTARD Maria Eliana
artículos
Título:
Bis (trifluoromethyl) sulfone, CF3SO2CF3: Synthesis, vibrational and conformational
Autor/es:
M.E. DEFONSI LESTARD; L.A. RAMOS GUERRERO; M.E. TUTTOLOMONDO; S.E. ULIC; A. BEN ALTABEF
Revista:
SPECTROCHIMICA ACTA A: MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Editorial:
ELSEVIER
Referencias:
Año: 2012 vol. 96 p. 332 - 339
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 Raman
spectra 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 cm_1 when comparing experimental
and calculated wavenumbers.