A re-examination of the infrared and ultraviolet spectroscopy of trifluoroacetyl fluoride and trifluoroacetyl chloride: An experimental and theoretical study

J. S. Francisco, I. H. Williams

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The fundamental IR vibrational modes of trifluoroacetyl fluoride CF3C(O)F and trifluoroacetyl chloride CF3C(O)Cl have been re-examined by ab initio molecular orbital calculations and compared with literature assignments. Several bands of the IR spectrum are reassigned. The Q-branch and integrated absorption cross-sections have been measured for ν1, ν3, ν4 and ν11 fundamental bands for both pressurized and unpressurized samples on each molecule. The UV absorption spectra of CF3C(O)F and CF3C(O)Cl show a structureless continuum with a maximum at 21Onm (σmax=3.20±0.02 × 10-20 cm2 molecule-1) and 255 nm (σmax=7.66±0.26 × 10-20 cm2 molecule-1), respectively. The nature of the electronic transition giving rise to the UV absorption spectrum for CF3C(O)F and CF3C(O)Cl has been examined by ab initio molecular orbital calculations. It is attributed to the A1A″←X1A′ electronic transition.

Original languageEnglish
Pages (from-to)1115-1126
Number of pages12
JournalSpectrochimica Acta Part A: Molecular Spectroscopy
Issue number8
Publication statusPublished - 1 Aug 1992

ASJC Scopus subject areas

  • Engineering(all)

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