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

✍ Scribed by Ana G. Iriarte; Edgardo H. Cutin; Rosa M.S. Álvarez; Rüdiger Mews; Heinz Oberhammer

• Publisher: Elsevier Science
• Year: 2009
• Tongue: English
• Weight: 270 KB
• Volume: 919
• Category: Article
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2008.10.004

✦ Synopsis

Infrared (gas) and Raman (liquid) spectra of sulfur tetrafluoride methylimide, CH 3 N@SF 4 , 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.