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Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/75166
DC FieldValueLanguage
dc.contributor.authorBlanco, Fernandoen_US
dc.contributor.authorLloyd, David G.en_US
dc.contributor.authorAzofra Mesa, Luis Miguelen_US
dc.contributor.authorAlkorta, Ibonen_US
dc.contributor.authorElguero, Joséen_US
dc.date.accessioned2020-11-03T11:05:42Z-
dc.date.available2020-11-03T11:05:42Z-
dc.date.issued2013en_US
dc.identifier.issn1040-0400en_US
dc.identifier.urihttp://hdl.handle.net/10553/75166-
dc.description.abstractA theoretical study of the minima of 1-, 2-, and 3-pyrazolines as well as some methyl derivatives was performed using B3LYP/6-311??G(d,p) and CCSD(T) calculations. Conformation, tautomerism, basicity, protonation as well as NMR properties have been computationally studied. In general, the agreement with the available experimental results is excellent, highlighting the predictive potential of this type of study in the consideration of new compounds.en_US
dc.languageengen_US
dc.relation.ispartofStructural Chemistryen_US
dc.sourceStructural chemistry [ISSN 1040-0400], v. 24, p. 421–432en_US
dc.subject2307 Química físicaen_US
dc.subject.otherPyrazolinesen_US
dc.subject.otherDihydropyrazolesen_US
dc.subject.otherDFT calculationsen_US
dc.subject.otherConformationen_US
dc.subject.otherNMRen_US
dc.subject.otherProtonationen_US
dc.titleTheoretical studies of parent 1-, 2-, 3-pyrazolines and their methylated derivativesen_US
dc.typeinfo:eu-repo/semantics/articleen_US
dc.typeArticleen_US
dc.identifier.doi10.1007/s11224-012-0091-2en_US
dc.description.lastpage432en_US
dc.identifier.issue2-
dc.description.firstpage421en_US
dc.relation.volume24en_US
dc.investigacionCienciasen_US
dc.type2Artículoen_US
dc.description.numberofpages12en_US
dc.utils.revisionSíen_US
dc.identifier.ulpgcNoen_US
dc.description.sjr0,475
dc.description.jcr1,9
dc.description.sjrqQ2
dc.description.jcrqQ2
dc.description.scieSCIE
item.grantfulltextnone-
item.fulltextSin texto completo-
crisitem.author.deptGIR IUNAT: Fotocatálisis y espectroscopía para aplicaciones medioambientales.-
crisitem.author.deptIU de Estudios Ambientales y Recursos Naturales-
crisitem.author.orcid0000-0003-4974-1670-
crisitem.author.parentorgIU de Estudios Ambientales y Recursos Naturales-
crisitem.author.fullNameAzofra Mesa, Luis Miguel-
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