Abstract
The vibrational spectra of (1,1-dichloro-2,2,2-trifluoroethylimino)sulfur dichloride, CF 3CCl 2N SCl 2, were recorded in the gas phase with IR spectroscopy and in the liquid state with Raman spectroscopy. Quantum chemical calculations at the HF, B3LYP (6-311+G(d) and 6-311+G(2df) basis sets) and MP2 levels of theory (6-31+G(d) and 6-311+G(df) basis sets) were performed. According to all calculations the lowest energy conformer possesses C 1 symmetry with syn orientation of the SCl 2 group relative to the N C bond and near-trans orientation of the CF 3 group relative to the N S bond. Calculations predict the presence of a second stable conformer with anticlinal orientation of the SCl 2 group which, however, possesses considerably higher energy and is therefore not observed in the analysis of the experimental vibrational spectra. The vibrational spectra were assigned for a single conformer in accordance with these calculations.
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