INSIBIO 05451
INSTITUTO SUPERIOR DE INVESTIGACIONES BIOLOGICAS
Unidad Ejecutora - UE
artículos
Título:
Sulfur Tetrafluoride Methylimide, CH3N=SF4 :Vibrational Spectra and Quantum Chemical Calculations
Autor/es:
ANA G. IRIARTE, EDGARDO H. CUTIN, RÜDIGER MEWS, HEINZ OBERHAMMER, ROSA M. S. ÁLVAREZ
Revista:
JOURNAL OF MOLECULAR STRUCTURE
Editorial:
Elsevier
Referencias:
Año: 2009 vol. 919 p. 343 - 347
ISSN:
0022-2860
Resumen:
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.
