Structure and Conformational Properties of N-Pentafluorosulfur(sulfuroxi difluoride imide) SF5N=S(O)F2: Vibrational Analysis, Gas Electron Diffraction, and Quantum Chemical Calculations.

ROSA MARIA SUSANA ALVAREZ; CUTIN, E.; MEWS,R.; OBERHAMMER, H.

JOURNAL OF PHYSICAL CHEMISTRY A

American Chemical Society

Año: 2007 vol. 111 p. 2343 - 2347

1089-5639

The molecular structure and conformational properties of N-pentafluorosulfur(sulfuroxide difluoride imide), SF5N=S(O)F2, have been studied by vibrational spectroscopy (IR (gas) and Raman (liquid)), by gas electron diffraction (GED), and by quantum chemical calculations (MP2 and B3LYP with (6-31G(d) and 6-311+G- (2df) basis sets). According to GED, the prevailing conformer possesses a syn structure (N-SF5 bond synperiplanar with respect to the bisector of the SF2 group). Splitting of the symmetric N=S=O stretching vibration in gas and liquid spectra demonstrates the presence of a second conformer (11(5)%) with anticlinal orientation of the N-SF5 bond according to quantum chemical calculations. The geometric structure, conformational properties, and vibrational frequencies are well reproduced by quantum chemical calculations.