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| Título: | Theoretical estimation of the annular tautomerism of indazoles |
Autor: | Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | Fecha de publicación: | 2005 | Editor: | John Wiley & Sons | Citación: | Journal of Physical Organic Chemistry 18: 719- 724 (2005) | Resumen: | Theoretical calculations at semi-empirical AM1 and density functional B3LYP/6-31G* levels were carried out on 52 NH-indazoles. Although in most cases the 1H-tautomer is the most stable, we found several indazoles for which the 2H-tautomer is more stable than the 1H-tautomer. The differences in energy between the 1H-and 2H-tautomers were interpreted in terms of substituent effects with the use of a Free-Wilson (presence-absence) matrix. Copyright © 2005 John Wiley & Sons, Ltd. | URI: | http://hdl.handle.net/10261/76419 | DOI: | 10.1002/poc.923 | Identificadores: | doi: 10.1002/poc.923 issn: 0894-3230 e-issn: 1099-1395 |
| Aparece en las colecciones: | (IQM) Artículos |
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