Abstract
The conformational properties and the geometric structure of fluoroformyliminosulfur difluoride, FC(O)NSF 2, were studied in the gas phase by vibrational spectroscopy and by joint analysis of gas electron diffraction (GED) intensities and rotational constants from the literature. Only one planar cis-syn conformation, with the FC(O) group cis to the SF 2 group and the CO double bond syn to the NS double bond, is observed. The contribution of any other conformer is estimated to be ⩽ 3%. The following skeletal geometric parameters ( r z values, estimated uncertainties are 2σ values) were derived: S N = 1.479 (4) A ̊ , N C = 1.395 (6) A ̊ , S F = 1.586 (2) A ̊ , CNS = 126.7 (11)°, NSF = 110.4 (8)°, FSF = 93.4 (3)°. These geometric parameters are well reproduced by HF/6-31G∗ ab initio calculations.
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