| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1230146 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2014 | 6 Pages |
•CF3CF2NS(F)CF3 exists in the gas phase as a mixture of anticlinal and syn forms.•Theoretical calculations predict the anticlinal form as the global minimum.•Steric effects govern the conformational preferences showed by CF3CF2NS(F)CF3.
The structural, conformational, and configurational properties of 1,1,1-trifluoro-N-(1,1,2,2,2-pentafluoroethyl) methanesulfinimidoyl fluoride, CF3CF2NS(F)CF3 have been studied by vibrational spectroscopy [IR (vapor) and Raman (liquid)] and quantum chemical calculations [B3LYP, MP2 and B3PW91 levels of theory (using the 6-311+G(d) and 6-311+G(2df) basis sets). According to these theoretical approximations, CF3CF2NS(F)CF3 might be found in the gas phase as a mixture of a favoured anticlinal form (CN bond anticlinal with respect to the CSF bisector angle) and a less abundant syn conformer showing C1 symmetry as well (ΔG° ≈ 1.5 kcal mol−1). However, corresponding vibrational modes for these conformers show only small shifts which would not allow confidently detecting the rather small contribution of this second form in the experimental spectra.
Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slide
