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Addition reaction of azoles to acetone-d 6: NMR and computational studies

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dc.contributor.authorClaramunt Vallespí, Rosa María
dc.contributor.authorSanz del Castillo, Dionisia
dc.contributor.authorAlkorta, Ibon
dc.contributor.authorElguero, José
dc.date.accessioned2024-09-27T08:12:30Z
dc.date.available2024-09-27T08:12:30Z
dc.date.issued2024-05-22
dc.description.abstractThe reactivity of imidazole, pyrazole, 1,2,4-triazole, 1,2,3-triazole and tetrazole with acetone (propan-2-one) has been studied by 1 H and 13 C NMR using acetone-d 6 as solvent at temperatures ranging from 173 to 300 K at 10 K intervals. Simultaneously, the reaction has been theoretically calculated at the B3LYP/6-311++G(d,p) level and experimental and theoretical results compared. The equilibrium constants between azoles and adducts α,α-dimethyl-azole-methanol were analyzed assuming that the straight part of the plots –R ln Ke vs. 1/T can be used to determine ΔH and ΔS. Calculated and experimental data are related but the theoretical values are proportionally higher. The tautomerism of triazoles and tetrazole has been considered in order to discuss the reactions.en
dc.description.versionManuscrito aceptado AM (postprint)
dc.identifier.citationRosa M. Claramunt, Dionisia Sanz, Ibon Alkorta, José Elguero, (2024) Addition reaction of azoles to acetone‐d6: NMR and computational studies, Journal of Physical Organic Chemistry. Volume 37, Issue 8, 2024, e4612, ISSN 0894-3230, https://doi.org/10.1002/poc.4612
dc.identifier.doihttps://doi.org/10.1002/poc.4612
dc.identifier.issn0894-3230
dc.identifier.urihttps://hdl.handle.net/20.500.14468/23835
dc.journal.issue8
dc.journal.titleJournal of Physical Organic Chemistry
dc.journal.volume37
dc.language.isoes
dc.publisherWiley
dc.relation.centerFacultades y escuelas::Facultad de Ciencias
dc.relation.departmentQuímica Orgánica y Bio-Orgánica
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rights.licenseAtribución-NoComercial-SinDerivadas 4.0 Internacional
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/deed.es
dc.subject23 Química::2306 Química orgánica
dc.subject.keywordsImidazoleen
dc.subject.keywordspyrazoleen
dc.subject.keywordstriazolesen
dc.subject.keywordstetrazoleen
dc.subject.keywordsannular tautomerismen
dc.subject.keywordsDNMRen
dc.subject.keywordsacetone additionen
dc.subject.keywordsDFT calculationsen
dc.titleAddition reaction of azoles to acetone-d 6: NMR and computational studiesen
dc.typeartículoes
dc.typejournal articleen
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relation.isAuthorOfPublication.latestForDiscoveryc4e6468b-75c5-452b-bf12-9637dd3519f3
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