PERSONAL DE APOYO
ARGAÑARAZ Pablo Esteban
artículos
Título:
Gas-phase structure and vibrational properties of trifluoromethyl trifluoromethanesulfonate, CF3SO2OCF3
Autor/es:
MARIA EUGENIA TUTOLLOMONDO; PABLO ARGAÑARAZ; EDUARDO VARETTI; STUART HAYES
Revista:
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
Editorial:
WILEY-V C H VERLAG GMBH
Referencias:
Lugar: Weinheim; Año: 2007
ISSN:
1434-1948
Resumen:
Trifluoromethyl trifluoromethanesulfonate, CF3SO2OCF3,has been synthesised and its gas-phase structure determinedfrom electron-diffraction data. This structural study was supportedby HF, MP2 and DFT (B3LYP and B1B95) calculations,which revealed a strong dependence of the theoretical structureon the polarisation of the basis set. Infrared spectra forthe gas and solid and a Raman spectrum for the liquid were obtained, and the observed bands were assigned. The experimentalvibrational data, along with theoretical (B3LYP) forceconstants, were used to define a scaled quantum mechanicalforce field, which enabled reproduction of the measured frequencieswith a final root-mean-square deviation of 6 cm?1.(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim,Germany, 2007)
