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• W2017079124 abstract "The geometric structure and conformational properties of S-(fluoroformyl)O-(trifluoroacetyl) thioperoxide, FC(O)S−OC(O)CF3, were investigated by gas electron diffraction, matrix isolation infrared spectroscopy, and quantum chemical calculations (B3LYP with the 6-31G* and aug-cc-pVTZ basis sets and MP2 with the 6-31G* basis set). The experimental methods result in a mixture of two conformers with gauche conformation around the S−O bond. In the main conformer (82(7)% according to GED at 298 K), the CO bond of the FC(O) group is oriented syn with respect to the S−O bond and φ(C−S−O−C) = 75(3)°. In the minor conformer (18(7)%), this CO is oriented anti. Both conformers possess syn orientation of the CO bond of the CF3C(O) group. The conformational properties and geometric parameters are reproduced reasonably well by the quantum chemical calculations, except for the S−O bond length, which is predicted too long by 0.04 Å (B3LYP/aug-cc-pVTZ)." @default.
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• W2017079124 date "2006-08-01" @default.
• W2017079124 modified "2023-10-17" @default.
• W2017079124 title "S-(Fluoroformyl)O-(Trifluoroacetyl) Thioperoxide, FC(O)S−OC(O)CF₃: Gas-Phase Structure and Conformational Properties" @default.
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• W2017079124 doi "https://doi.org/10.1021/jp0612984" @default.
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