S-(fluoroformyl)O-(trifluoroacetyl) thioperoxide, FC(O)S-OC(O)CF3: gas-phase structure and conformational properties.

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  • Additional Information
    • Source:
      Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print Cited Medium: Print ISSN: 1089-5639 (Print) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: MEDLINE
    • Publication Information:
      Original Publication: Washington, D.C. : American Chemical Society, c1997-
    • Subject Terms:
      Fluoroacetates*; Hydrocarbons, Fluorinated/*chemistry ; Peroxides/*chemistry ; Trifluoroacetic Acid/*chemistry; Electrons ; Gases/chemistry ; Hydrocarbons, Fluorinated/chemical synthesis ; Models, Molecular ; Molecular Conformation ; Molecular Structure ; Peroxides/chemical synthesis ; Quantum Theory ; Sensitivity and Specificity ; Spectrophotometry, Infrared/methods ; Trifluoroacetic Acid/chemical synthesis
    • Abstract:
      The geometric structure and conformational properties of S-(fluoroformyl)O-(trifluoroacetyl) thioperoxide, FC(O)S-OC(O)CF3, were investigated by gas electron diffraction, matrix isolation infrared spectroscopy, and quantum chemical calculations (B3LYP with the 6-31G and aug-cc-pVTZ basis sets and MP2 with the 6-31G basis set). The experimental methods result in a mixture of two conformers with gauche conformation around the S-O bond. In the main conformer (82(7)% according to GED at 298 K), the C=O bond of the FC(O) group is oriented syn with respect to the S-O bond and phi(C-S-O-C) = 75(3) degrees . In the minor conformer (18(7)%), this C=O is oriented anti. Both conformers possess syn orientation of the C=O bond of the CF3C(O) group. The conformational properties and geometric parameters are reproduced reasonably well by the quantum chemical calculations, except for the S-O bond length, which is predicted too long by 0.04 A (B3LYP/aug-cc-pVTZ).
    • Accession Number:
      0 (Fluoroacetates)
      0 (Gases)
      0 (Hydrocarbons, Fluorinated)
      0 (Peroxides)
      0 (S-(fluoroformyl)O-(trifluoroacetyl) thioperoxide)
      E5R8Z4G708 (Trifluoroacetic Acid)
    • Publication Date:
      Date Created: 20060825 Date Completed: 20070906 Latest Revision: 20131121
    • Publication Date:
      20221213
    • Accession Number:
      10.1021/jp0612984
    • Accession Number:
      16928108