Trifluoromethyl Chlorosulfonate, CF3OSO2Cl: Gas Phase and Crystal Structure, Conformation and Vibrational Analysis Studied by Experimental and Theoretical Methods.
The geometric structure and conformational properties of trifluoromethyl chlorosulfonate (chlorosulfuric acid trifluoromethyl ester), CF3OSO2Cl, have been detd. by X-ray crystallog., gas electron diffraction (GED), and vibrational spectroscopy [IR (gas), IR (matrix), and Raman (liq.)]. These exptl. investigations were supplemented by quantum chem. calcns. (B3LYP with 6-311G* and 6-311+G(3df) basis sets). All exptl. 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 detd. to be 91.7(3) Deg in the crystal and 94(3) Deg in the gas phase. This dihedral angle corresponds to a near-eclipsed orientation of the O-C bond relative to one of the S:O double bonds (d(CO-SO) = -23.0(3) Deg and -21(3) Deg in the crystal and gas phase, resp.).
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