|Title:||A theoretical study of six-membered rings containing the –N=S–S=N– motif||Authors:||Alkorta, Ibon
Azofra Mesa, Luis Miguel
|UNESCO Clasification:||2307 Química física||Keywords:||NSSN motif
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|
|Appears in Collections:||Artículos|
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