Structure and Conformational Properties of N-Pentafluorosulfur(sulfuroxide difluoride imide) SF5N=S(O)F2: Vibrational Analysis, Gas Electron Diffraction, and Quantum Chemical Cal

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• 作者：Rosa M. S. Alvarez ; Edgardo H. Cutin ; Rü ; diger Mews ; Heinz Oberhammer
• 刊名：Journal of Physical Chemistry A
• 出版年：2007
• 出版时间：March 22, 2007
• 年：2007
• 卷：111
• 期：11
• 页码：2243 - 2247
• 全文大小：80K
• 年卷期：v.111,no.11(March 22, 2007)
• ISSN：1520-5215

文摘

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 electrondiffraction (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 bondsynperiplanar with respect to the bisector of the SF₂ group). Splitting of the symmetric N=S=O stretchingvibration in gas and liquid spectra demonstrates the presence of a second conformer (11(5)%) with anticlinalorientation 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.