Bis (trifluoromethyl) sulfone, CF₃SO₂CF₃: Synthesis, vibrational and conformational properties

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• 作者：M.E. Defonsi Lestard ; L.A. Ramos ; M.E. Tuttolomondo ; S.E. Ulic ; A. Ben Altabef
• 关键词：Quantum chemical calculations ; Internal rotational barrier ; Fourier-type expansion ; Natural bond orbital analysis ; Vibrational spectroscopy
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2012
• 出版时间：October, 2012
• 年：2012
• 卷：96
• 期：Complete
• 页码：332-339
• 全文大小：611 K

文摘

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.