Structure and conformation of fluoroformyliminosulfur difluoride, FC(O)N=SF₂

详细信息    查看全文

• 作者：Leibold ; Christiane ; Cutin ; Edgardo ; Della Vedova ; Carlos O. ; Mack ; Hans-Georg ; Mews ; Rü ; diger ; et. al.
• 刊名：Journal of Molecular Structure
• 出版年：1996
• 出版时间：February 10, 1996
• 年：1996
• 卷：375
• 期：3
• 页码：207-211
• 全文大小：340 K

文摘

The conformational properties and the geometric structure of fluoroformyliminosulfur difluoride, FC(O)N=SF₂, 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 SF₂ group and the C=O double bond syn to the N=S 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) Å, N-C = 1.395 (6) Å, S-F = 1.586 (2) Å, C-N=S = 126.7 (11)°, N=S-F = 110.4 (8)°, F-S-F = 93.4 (3)°. These geometric parameters are well reproduced by HF/6-31G^* ab initio calculations.