INVESTIGADORES
CUTIN Edgardo Hugo
artículos
Título:
Anomeric Interactions in N-Pentafluoroethyl Sulfurdichloride Imide;
Autor/es:
ROBLES, N.L.; ALVAREZ, RMS; CUTIN, E. H.; DELLA VÉDOVA, CO; ERBEN, MAURICIO; BOESE, R.; WILLNER, H; MEWS, RUDIGER
Revista:
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
Editorial:
Springer Science
Referencias:
Año: 2007 vol. 22 p. 3535 - 3542
ISSN:
1434-1948
Resumen:
Structural, conformational and configurational properties of pentafluoroethyliminosulfur dichloride (CF3CF2N=SCl2) have been studied by vibrational spectroscopy (IR (gas) and Raman (liquid)) and quantum chemical calculations (HF, B3LYP and MP2 approximations using 6-311+G(d) and 6-311+G(2df) base sets). CF3CF2N=SCl2 exist in the fluid phases as a single syn conformer, belonging to C1 symmetry group. Experimental geometric parameters of the solid structure have been obtained by low temperature X-ray crystallography. The crystalline solid at 163K (monoclinic, P21/c, a = 5.247(10) Å, b = 15.376(3) Å, c = 18.730(3) Å, α = 90º, β = 96.391(3)º, γ = 90º, z = 8) consists of two similar syn forms. A natural bond orbital analysis proposes the effects that stabilize the structure found.
