Sulfur tetrafluoride methylimide, CH₃NSF₄: Vibrational spectra and quantum chemical calculations

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• 作者：Ana G. Iriarte ; Edgardo H. Cutin ; Rosa M.S. Á ; lvarez ; Rü ; diger Mews ; Heinz Oberhammer
• 关键词：Sulfur tetrafluoride methylimide ; Vibrational spectra ; Quantum chemical calculations
• 刊名：Journal of Molecular Structure
• 出版年：2009
• 出版时间：17 February 2009
• 年：2009
• 卷：919
• 期：1-3
• 页码：343-347
• 全文大小：269 K

文摘

Infrared (gas) and Raman (liquid) spectra of sulfur tetrafluoride methylimide, CH₃NSF₄, were recorded and interpreted. Structural, vibrational and configurational properties were derived from quantum chemical calculations [HF, MP2 and B3LYP methods with 6-311+G(2df,p) basis sets]. The assignment of the normal modes of vibrations was carried out by comparison with analogous molecules and with calculated frequencies and intensities. All theoretical approaches predict the existence of a unique form in the fluid phases which possesses C_S symmetry, in good agreement with experimental results.