Structure and conformational properties of N-pentafluorosulfur(sulfuroxide difluoride imide) SF5N=S(O)F2: vibrational analysis, gas electron diffraction, and quantum chemical calculations.
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.
Alvarez
Rosa M S
RM
Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, (4000) Tucumán, República Argentina.
Cutin
Edgardo H
EH
Mews
Rüdiger
R
Oberhammer
Heinz
H
D004583:Electrons; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory; D013059:Spectrum Analysis, Raman; D013461:Sulfur Oxides / Q000737:chemistry*; D014732:Vibration
C519636:N-pentafluorosulfur(sulfuroxide difluoride imide); D013461:Sulfur Oxides