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dc.contributor.authorAlkorta, Ibon-
dc.contributor.authorElguero, José-
dc.date.accessioned2013-05-21T10:59:33Z-
dc.date.available2013-05-21T10:59:33Z-
dc.date.issued2005-
dc.identifierdoi: 10.1002/poc.923-
dc.identifierissn: 0894-3230-
dc.identifiere-issn: 1099-1395-
dc.identifier.citationJournal of Physical Organic Chemistry 18: 719- 724 (2005)-
dc.identifier.urihttp://hdl.handle.net/10261/76419-
dc.description.abstractTheoretical 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.-
dc.language.isoeng-
dc.publisherJohn Wiley & Sons-
dc.rightsclosedAccess-
dc.titleTheoretical estimation of the annular tautomerism of indazoles-
dc.typeartículo-
dc.identifier.doi10.1002/poc.923-
dc.date.updated2013-05-21T10:59:34Z-
dc.description.versionPeer Reviewed-
dc.type.coarhttp://purl.org/coar/resource_type/c_6501es_ES
item.cerifentitytypePublications-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.grantfulltextnone-
item.openairetypeartículo-
item.fulltextNo Fulltext-
item.languageiso639-1en-
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