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

Maria E. Tuttolomondo, Pablo E. Arganaraz, Eduardo L. Varetti, Stuart A. Hayes, Derek A. Wann, Heather E. Robertson, David W. H. Rankin, Aida Ben Altabef

Research output: Contribution to journalArticlepeer-review

Abstract

Trifluoromethyl trifluoromethanesulfonate, CF3SO2OCF3, 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.

Original languageEnglish
Pages (from-to)1381-1389
Number of pages9
JournalEuropean journal of inorganic chemistry
DOIs
Publication statusPublished - 2007

Keywords

  • electron diffraction
  • IR spectroscopy
  • Raman spectroscopy
  • structure elucidation
  • ab initio calculations
  • MOLECULAR-ORBITAL METHODS
  • GAUSSIAN-BASIS SETS
  • VALENCE BASIS-SETS
  • AB-INITIO CALCULATIONS
  • ELECTRON-DIFFRACTION
  • CRYSTAL-STRUCTURE
  • 2ND-ROW ELEMENTS
  • FORCE-CONSTANTS
  • ATOMS
  • CONFORMATION

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