INVESTIGADORES
CUTIN Edgardo Hugo
artículos
Título:
(Fluoroformyl)imido)sulfuryl Difluoride, FC(O)NS(O)F2:Structural, Conformational, and Configurational Properties in the Gaseous and Condensed Phases.
Autor/es:
EDGARDO HUGO CUTIN; DELLA VEDOVA, CARLOS O; ROBLES, N.L.; MEWS, RÜDIGER; BOESE, R.
Revista:
INORGANIC CHEMISTRY
Editorial:
American Chemical Society
Referencias:
Año: 2005 vol. 44 p. 9660 - 9666
ISSN:
0020-1669
Resumen:
Structural, conformational, and configurational properties of the gaseous molecule ((fluoroformyl)imido)sulfuryl difluoride, FC(O)N=S(O)F2, have been studied by vibrational spectroscopy (IR (gas) and Raman (liquid)) and quantum chemical calculations (HF, MP2, and B3LYP with 6-31+G* and 6-311+G* basis sets); in addition, the solid-state structure has been determined by X-ray crystallography. FC(O)N=S(O)F2 exists in the gas phase as a mixture of a favored antiperiplanar-synperiplanar form (the S=O double bond antiperiplanar with respect to the C-N single bond, and the CO group synperiplanar with respect to the S=N double bond) in equilibrium with less abundant antiperiplanar the C=O group synperiplanar with respect to the S=N double bond) in equilibrium with less abundant antiperiplanar-antiperiplanar, synclinal-synperiplanar, and synclinal-antiperiplanar structures. The crystalline solid at 163 K (monoclinic, P21/ c, a) 5.1323(7) Å, b) 15.942(2) Å, c) 16.798(2) Å, ) 95.974(3)°, Z) 12) consists of three similar antiperiplanar-synperiplanar forms.
