Gas phase structure of trifluoromethyliminosulfurdifluoride, CF3NSF2, revisited
2000
Abstract The gas phase structure of trifluoromethyliminosulfurdifluoride, CF 3 NSF 2 , was reinvestigated by a joint analysis of gas electron diffraction (GED) and microwave spectroscopy. Quantum chemical calculations were performed with the HF, MP2 and B3LYP methods using 6-31G ∗ basis sets. The GED intensities and MW rotational constants B and C were fitted best with a syn configuration (CF 3 group syn with respect to SF 2 ) and staggered orientation of the CF 3 group with large amplitude torsional motion around the C–N bond. The following skeletal geometric parameters ( r g distances and r α angles with 2 σ uncertainties) were derived: SN 1.477(6) A, S–F 1.594(2) A, N–C 1.409(8) A, C–NS 127.2(11)°, NS–F 112.7(10)° and F–S–F 92.8(4)°. The values for the SN and N–C distances and for the F–S–F angle differ appreciably from those derived in an earlier GED investigation. The HF approximation reproduces all bond lengths to within ±0.02 A and the MP2 and B3LYP calculations predict the SN and the S–F bonds to be longer. The bond angles are reproduced very well with all three methods.
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