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Gas-phase structure and vibrational properties of trifluoromethyl trifluoromethanesulfonate, CF3SO2OCF3

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Published copy (DOI)


  • M.E. Tuttolomondo
  • P.E. Argañaraz
  • E.L. Varetti
  • S.A. Hayes
  • D.A. Wann
  • H.E. Robertson
  • D.W.H. Rankin
  • A.B. Altabef


Publication details

DatePublished - 2007
Issue number10
Number of pages9
Pages (from-to)1381-1389
Original languageUndefined/Unknown


Trifluoromethyl trifluoromethanesulfonate, CF3SO 2OCF3, has been synthesised and its gas-phase structure determined from electron-diffraction data. This structural study was supported by HF, MP2 and DFT (B3LYP and B1B95) calculations, which revealed a strong dependence of the theoretical structure on the polarisation of the basis set. Infrared spectra for the gas and solid and a Raman spectrum for the liquid were obtained, and the observed bands were assigned. The experimental vibrational data, along with theoretical (B3LYP) force constants, were used to define a scaled quantum mechanical force field, which enabled reproduction of the measured frequencies with a final root-mean-square deviation of 6 cm -1. © Wiley-VCH Verlag GmbH & Co. KGaA, 2007.

Bibliographical note

Cited By (since 1996):10

Export Date: 1 October 2013

Source: Scopus


doi: 10.1002/ejic.200600940

Language of Original Document: English

Correspondence Address: Altabef, A.B.; Instituto de Química Física, Facultad de Bioquímica, Química Y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, 4000 Tucumán, Argentina; email:

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    Research areas

  • Ab initio calculations, Electron diffraction, IR spectroscopy, Raman spectroscopy, Structure elucidation

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