Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/74809
Title: A theoretical study of six-membered rings containing the –N=S–S=N– motif
Authors: Alkorta, Ibon
Azofra Mesa, Luis Miguel 
Sánchez-Sanz, Goar
Elguero, José
UNESCO Clasification: 2307 Química física
Keywords: NSSN motif
MP2
aug-cc-pVDZ
Heterocycles
Aromaticity, et al
Issue Date: 2012
Journal: Structural Chemistry 
Abstract: The sulfur electronic structure allows for the existence of hypervalent molecules that were discussed as early as 1939 by Schomaker and Pauling. In the present paper, we report a theoretical study of three hypothetical possible six-membered rings that contain the –N=S–S=N– motif carried out at the MP2/aug-cc-pVDZ level. Three minima have been found, of which two of them are sixmembered rings with all covalent bonds. Since they do not have a planar structure, we have calculated the aromaticity index NICS through the symmetry axis perpendicular to the mid-plane and at various points in space. Benzene, cyclohexane, and 1,2,5-thiadiazole have served as points of comparison.
URI: http://hdl.handle.net/10553/74809
ISSN: 1040-0400
DOI: 10.1007/s11224-012-9991-4
Source: Structural chemistry [ISSN 1040-0400], v. 23. p. 1245–1252
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