Bonding in Some Covalent Derivatives of the 1,2,3,4-Thiatriazole-5-thiolate Anion. A Topological Study

N.B. OKULIK; A.H. JUBERT; EDUARDO ALBERTO CASTRO

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

Año: 2006 vol. 770 p. 13 - 22

0166-1280

We have recently reported the topological study of any CS2N3-containing species reported by Crawford et al. Previous report on these compounds showed that in covalent derivatives, not only does the ring remain unchanged 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-N 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 to gain more insight into the bonding in covalent derivatives of CS2N3- moiety. We also analyze the relative stability of the isomers with N-R and S-R connectivities.