ct0503062_si_001.zip (855 kB)
Study of the Topological Properties of Some Pseudohalides
dataset
posted on 2006-09-12, 00:00 authored by Nora B. Okulik, Alicia H. Jubert, Eduardo A. CastroThe 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.