Pentafluoroethyliminosulfur difluoride, CF₃CF₂NSF₂: Vibrational spectra and quantum chemical calculations

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• 作者：Norma L. Robles ; Edgardo H. Cutin ; Rü ; diger Mews ; Carlos O. Della Vé ; dova
• 关键词：Vibrational spectroscopy ; Quantum chemical calculations ; Conformational properties ; Pentafluoroethyliminosulfur difluoride
• 刊名：Journal of Molecular Structure
• 出版年：2010
• 出版时间：20 August 2010
• 年：2010
• 卷：978
• 期：1-3
• 页码：131-135
• 全文大小：449 K

文摘

The vibrational spectra of pentafluoroethyliminosulfur difluoride, CF₃CF₂NSF₂, were recorded in the gas phase with IR spectroscopy and in the liquid state with Raman spectroscopy. Quantum chemical calculations at the B3LYP (6-311+G(d) and 6-311+G(2df) basis sets) and MP2 levels of theory (6-31+G(d) and 6-311G(d) basis sets) were performed. According to all calculations the lowest energy conformer possesses C₁ symmetry with syn orientation of the SF₂ group relative to the CN bond and near-trans orientation of the CF₃ group relative to the NS bond (syn-trans). Calculations predict the hypothetical presence of a second stable conformer with anti-orientation of the SF₂ group (anti-trans) which, however, possesses considerably higher energy and is therefore not observed in the analysis of the experimental spectra. The vibrational spectra were assigned for a single conformer in agreement with these calculations.