Gas phase structure and vibrational properties of trifluoromethyl trifluoromethanesulfonate, CF3SO2OCF3

M. E. TUTTOLOMONDO; E ARGAÑARAZ, P; EDUARDO LELIO VARETTI; A HAYES, S; A WANN, D; E ROBERTSON, H; D. W. H. RANKIN; BEN ALTABEF, A

EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Año: 2007 vol. 2007 p. 1381 - 1389

1434-1948

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.