Artículo
Bis (trifluoromethyl) sulfone, CF3SO2CF3: Synthesis, vibrational and conformational properties
Defonsi Lestard, Maria Eliana
; Ramos, Laura Alejandra; Tuttolomondo, María Eugenia; Ulic, Sonia Elizabeth
; Ben Altabef, Aida
Fecha de publicación:
10/2012
Editorial:
Pergamon-Elsevier Science Ltd
Revista:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
ISSN:
1386-1425
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
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 six-fold decomposition in terms of a Fourier-tipe 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.
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Articulos(CEQUINOR)
Articulos de CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Articulos de CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Articulos(INQUINOA)
Articulos de INST.DE QUIMICA DEL NOROESTE
Articulos de INST.DE QUIMICA DEL NOROESTE
Articulos(INSIBIO)
Articulos de INST.SUP.DE INVEST.BIOLOGICAS
Articulos de INST.SUP.DE INVEST.BIOLOGICAS
Citación
Defonsi Lestard, Maria Eliana; Ramos, Laura Alejandra; Tuttolomondo, María Eugenia; Ulic, Sonia Elizabeth; Ben Altabef, Aida; Bis (trifluoromethyl) sulfone, CF3SO2CF3: Synthesis, vibrational and conformational properties; Pergamon-Elsevier Science Ltd; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 96; 10-2012; 332-339
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