Pentafluoroethyliminosulfur difluoride, CF3CF2N=SF2: Vibrational spectra and quantum chemical calculations

NORMA L. ROBLES; EDGARDO H. CUTIN; RÜDIGER MEWS; CARLOS OMAR DELLA VÉDOVA

JOURNAL OF MOLECULAR STRUCTURE

Elsevier

Lugar: Amsterdam; Año: 2010 vol. 978 p. 131 - 135

0022-2860

The vibrational spectra of pentafluoroethyliminosulfur difluoride, CF3CF2N=SF2, were recorded in the gas phase with IR spectroscopy and in the liquid state with Raman spectroscopy. Quantum chemical calculations at the B3LYP (6-311+G(d) and 6-311+G(2df) basis sets) and MP2 levels of theory (6-31+G(d) and 6-311G(d) basis sets) were performed. According to all calculations the lowest energy conformer possesses C1 symmetry with syn orientation of the SF2 group relative to the C-N bond and near-trans orientation of the CF3 group relative to the N=S bond (syn-trans). Calculations predict the hypothetical presence of a second stable conformer with anti-orientation of the SF2 group (anti-trans) which, however, possesses considerably higher energy and is therefore not observed in the analysis of the experimental spectra. The vibrational spectra were assigned for a single conformer in agreement with these calculations.