Gas phase structure of ((fluoroformyl) imidosulfuryl difluoride, FC(O)N=S(O)F2.

NORMA L. ROBLES; EDGARDO H. CUTIN; HEINZ OBERHAMMER

JOURNAL OF MOLECULAR STRUCTURE

Elsevier

Año: 2006 vol. 789 p. 152 - 156

0022-2860

The geometric structure and conformational properties of gaseous ((fluoroformyl)imido) sulfuryl difluoride, FC(O)N=S(O)F2, was investigated by gas electron diffraction (GED) and quantum chemical methods (MP2 and B3LYP with 6-31G(d) and 6-311+G(2df) basis sets). In combination with earlier reported infrared spectra the GED study results in a mixture of at least three conformers, 71(10)% syn(N=S)-syn(N-C), 14(8)% anti(N=S)-syn(N-C) and 15(5)% syn(N=S)-anti(N-C). For syn(N=S) the FC(O) group is synperiplanar with respect to the SF2 bisector and for syn(N-C) the C=O bond is synperiplanar with respect to the N=S bond. The anti(N=S)-anti(N-C) conformer has not been observed, but a small amount (»5%) of can not be excluded. These conformational properties are well reproduced by quantum chemical calculations with small basis sets and the geometric parameters are reproduced satisfactorily with large basis sets.