Sulfur Tetrafluoride Methylimide, CH3N=SF4 :Vibrational Spectra and Quantum Chemical Calculations

A. G. IRIARTE; E. H. CUTIN; R. M. S. ALVAREZ; R. MEWS; H. OBERHAMMER

JOURNAL OF MOLECULAR STRUCTURE

Elsevier

Lugar: Amsterdam; Año: 2009 vol. 919 p. 343 - 347

0022-2860

Infrared (gas) and Raman (liquid) spectra of tetrafluoride methylimide, CH3N=SF4, 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 CS symmetry, in good agreement with experimental results.