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Title

The 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

AuthorsLópez-Tarifa, P.; Sánchez-Sanz, Goar; Alkorta, Ibon ; Elguero, José ; Sanz, D.; Perona, Almudena ; Claramunt, Rosa M.
Issue Date2012
PublisherElsevier
CitationJournal of Molecular Structure 1015: 138- 146 (2012)
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.
URIhttp://hdl.handle.net/10261/63845
DOI10.1016/j.molstruc.2012.02.013
Identifiersdoi: 10.1016/j.molstruc.2012.02.013
issn: 0022-2860
Appears in Collections:(IQM) Artículos
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