Gas phase structures and conformations of trifluoromethanesulfonyl fluoride, CF 3 SO 2 F, difluoromethanesulfonyl fluoride, CHF 2 SO 2 F, and …

R Haist, F Trautner, J Mohtasham, R Winter…

文献索引：Haist; Trautner; Mohtasham; Winter; Gard; Oberhammer Journal of Molecular Structure, 2000 , vol. 550-551, p. 59 - 65

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被引用次数: 5

摘要

The gas phase structures of CF3SO2F, CHF2SO2F, and CHF2SO2Cl have been studied by gas electron diffraction (GED) and quantum chemical calculations (HF/6-31G∗ and B3LYP/6- 31G∗). The two compounds CHF2SO2X (X= F or Cl) exist in the gas phase as mixtures of trans and gauche conformers (C–H bond trans or gauche to S–X bond). In the case of CHF2SO2F the gauche conformer prevails (84 (17)%), whereas for the chlorine derivative ...