INVESTIGADORES
ERBEN Mauricio Federico
artículos
Título:
Trifluoromethyl Chlorosulfonate, CF3OSO2Cl: Gas Phase and Crystal Structure, Conformation and Vibrational Analysis Studied by Experimental and Theoretical Methods
Autor/es:
ERBEN, M.F.; DELLA VÉDOVA, C.O.; BOESE, R.; WILLNER, H.; LEIBOLD, C.; OBERHAMMER, H.
Revista:
INORGANIC CHEMISTRY
Editorial:
American Chemical Society
Referencias:
Año: 2003 vol. 42 p. 7297 - 7303
ISSN:
0020-1669
Resumen:
The geometric structure and conformational properties of trifluoromethyl chlorosulfonate (chlorosulfuric acid trifluoromethyl ester), CF3OSO2Cl, have been determined by X-ray crystallography, gas electron diffraction (GED), and vibrational spectroscopy (IR(gas), IR(matrix), and Raman(liquid)). These experimental investigations were supplemented by quantum chemical calculations (B3LYP with 6-311G* and 6-311+G(3df) basis sets). All experimental methods result in a single conformer with gauche orientation of the CF3 group relative to the S-Cl bond. The dihedral angle d(COSCl) is determined to be 91.7(3)° in the crystal and 94(3)° in the gas phase. This dihedral angle corresponds to a near-eclipsed orientation of the OsC bond relative to one of the SdO double bonds (d(CO-SO) )= -23.0(3)° and -21(3)° in the crystal and gas phase, respectively).
