Journal of molecular structure. Theochem p. 213 - 222 (1996)
Update date:2022-08-17
Topics:
Haist, Ralph
Mack, Hans-Georg
Waterfeld, Alfred
Gard, Gary L.
Oberhammer, Heinz
The geometric structures and conformational properties of trifluoromethanesulfonic anhydride, (CF3SO2)2O, and bis(trifluoromethylsulfonyl)difluoromethane, (CF3SO2)2CF2 have been studied by gas electron diffraction (GED) and ab initio calculations (HF/3-21G*). The calculations predict for both systems two stable conformera with C2 symmetry and one with C1 symmetry. In both compounds structures with C2 symmetry and dihedral angles SOSC ≈ 100° ((CF3SO2)2O) and SCSC ≈ 150° ((CF3SO2)2CF2) are lowest in energy. According to the GED analyses the dominant conformer of (CF3SO2)2O possesses C2 symmetry with SOSC dihedral angles of 99.1(14)°. The presence of up to 30% of the two other conformers cannot be excluded; for (CF3SO2)2CF2 only one conformer with C2 symmetry and SCSC dihedral angles of 143(2)° is observed. A complete set of geometric parameters is given.
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