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dc.contributor.authorLópez-Tarifa, P.-
dc.contributor.authorSánchez-Sanz, Goar-
dc.contributor.authorAlkorta, Ibon-
dc.contributor.authorElguero, José-
dc.contributor.authorSanz, D.-
dc.contributor.authorPerona, Almudena-
dc.contributor.authorClaramunt, Rosa M.-
dc.date.accessioned2013-01-09T09:38:26Z-
dc.date.available2013-01-09T09:38:26Z-
dc.date.issued2012-
dc.identifierdoi: 10.1016/j.molstruc.2012.02.013-
dc.identifierissn: 0022-2860-
dc.identifier.citationJournal of Molecular Structure 1015: 138- 146 (2012)-
dc.identifier.urihttp://hdl.handle.net/10261/63845-
dc.description.abstractAn azo derivative of 1H-pyrazole has been chosen to study the information obtained from different techniques for determining the structure of a non-crystalline compound in the solid-state and in solution. Syn-anti isomerism of the azo group, prototropic tautomerism of the 1H-pyrazole and rotation about the pyrazole-azo group resulted in 20 structures that were analyzed. Energy calculations, 13C and 15N chemical shifts, 1H- 1H coupling constants and electronic spectra reduced the 20 possible structures to only one, the 3,3′-Z,Z-anti-azopyrazole. © 2012 Elsevier B.V. All rights reserved.-
dc.language.isoeng-
dc.publisherElsevier-
dc.rightsclosedAccess-
dc.titleThe tautomeric structures of 3(5),3′(5′)-azopyrazole [(E)-1,2-di(1H-pyrazol-3(5)-yl)diazene)]: The combined use of NMR and electronic spectroscopies with DFT calculations-
dc.typeartículo-
dc.identifier.doi10.1016/j.molstruc.2012.02.013-
dc.date.updated2013-01-09T09:38:26Z-
dc.description.versionPeer Reviewed-
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