Theoretical study of new pseudohalogen CS2N3 and some related compounds

N. B. OKULIK; A. H. JUBERT; E.A. CASTRO

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2002 vol. 589 p. 79 - 87

0166-1280

We have performed a detailed theoretical study of four structures: (i) pseudohalide anion [CS2N3]2 (1) in the salt [Na+][CS2N3]2.4H2O, (ii) the hydracid HN3SCyS (2), (iii) the interpseudohalogen CS2N3?CN (3) and the dipseudohalogen (CS2N3)2 (4), formally deriving from the radical CS2N3.. The corresponding topological characterization was made by means of an analysis of the electronic charge resorting to the AIM topological theory. We have found satisfactory agreement among the geometrical parameters predicted by the theoretical methods and the experimental parameters available in the standard literature. The analysis of the topological properties calculated at the bond critical points allowed us to describe the chemical bonds in every structure as having a covalent nature, to assign a polar character to the exocyclic C?S and the delocalization of the electronic density over the ring surfaces.