CEQUINOR   05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Study of the Topological Properties of Some Pseudohalides
Autor/es:
N.B.OKULIK; A.H.JUBERT; E.A.CASTRO
Revista:
Journal of Chemical and Computation
Editorial:
J.Americal Chemical Society
Referencias:
Año: 2006 vol. 2 p. 1335 - 1341
Resumen:
The pseudohalide principle has been used extensively
in nonmetal chemistry to predict the structure and stability of many molecular
species. The 1,2,3,4-thiatriazole-5-thiolate anion, CS2N3-, is of particular
interest. In a short communication we have recently reported the topological
study of some CS2N3-containing species reported by Crawford et al. Previous
reports on these compounds showed that in covalent derivatives not only does
the ring remain intact but also the site of attachment of the R group is most
likely at the exocyclic sulfur atom in contrast to the previously suggested N-R
connectivity. Therefore, the structure and bonding of derivatives of the CS2N3-
moiety is clearly an important question. With that in our mind, we undertook a
topological analysis, based on the AIM theory, to gain more insight into the
bonding in covalent derivatives of the CS2N3- moiety, trying to find an
explanation to the origin of the N-H and S-H connectivities. The question is
which is the reason that makes all the covalent derivatives prefer the S-R
connectivity while the hydracid has an N-H one.