Gas‐Phase Structure and Vibrational Properties of Trifluoromethyl Trifluoromethanesulfonate, CF₃SO₂OCF₃

Abstract

Abstract Trifluoromethyl trifluoromethanesulfonate, CF 3 SO 2 OCF 3 , 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, 69451 Weinheim, Germany, 2007)