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The azido-tetrazole and diazo-1,2,3-triazole tautomerism in six-membered heteroaromatic rings and their relationships with aromaticity: Azines and perimidine

AuthorsAlkorta, Ibon ; Blanco, F.; Elguero, José ; Claramunt, Rosa M.
Issue Date2010
PublisherPergamon Press
CitationTetrahedron 66: 2863- 2868 (2010)
AbstractThe properties of 28 molecules together with 12 transition states belonging to the series of azido-azines, tetrazolo-azines, diazo-azines, and 1,2,3-triazolo-azines have been studied at the B3LYP/6-31G(d), B3LYP/6-311++G(d,p) and, for 26 cases, at the G3B3 level. Energies, NICS and bond critical points were used to discuss the ring-chain tautomerism of these compounds in relation with the aromaticity of the azines (pyridine, pyrimidine, quinazoline, 1,3-diazapyrene, and perimidine) and the azoles (tetrazoles and 1,2,3-triazoles). © 2010 Elsevier Ltd. All rights reserved.
Publisher version (URL)http://dx.doi.org/10.1016/j.tet.2010.02.035
Identifiersdoi: 10.1016/j.tet.2010.02.035
issn: 0040-4020
Appears in Collections:(IQM) Artículos
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