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Título: | 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 |
Autor: | López-Tarifa, P.; Sánchez-Sanz, Goar CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Sanz, D. ; Perona, Almudena CSIC ORCID CVN; Claramunt, Rosa M. | Fecha de publicación: | 2012 | Editor: | Elsevier | Citación: | Journal of Molecular Structure 1015: 138- 146 (2012) | Resumen: | An 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. | URI: | http://hdl.handle.net/10261/63845 | DOI: | 10.1016/j.molstruc.2012.02.013 | Identificadores: | doi: 10.1016/j.molstruc.2012.02.013 issn: 0022-2860 |
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