Publicación:
The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations

Vista sencilla de ítem
dc.contributor.authorNieto Gómez, Carla Isabel
dc.contributor.authorCabildo Miranda, María del Pilar
dc.contributor.authorClaramunt, Rosa M.
dc.contributor.authorCornago, María del Pilar
dc.contributor.authorSanz del Castillo, Dionisia
dc.contributor.authorTorralba, M. Carmen
dc.contributor.authorTorres, M. Rosario
dc.contributor.authorFerraro, Marta B.
dc.contributor.authorAlkorta, Ibon
dc.contributor.authorMarín Luna, Marta
dc.contributor.authorElguero, José
dc.date.accessioned2024-07-23T10:38:34Z
dc.date.available2024-07-23T10:38:34Z
dc.date.issued2013-12-09
dc.descriptionThe registered version of this article, first published in “Structural Chemistry, 27(2), 705-730", is available online at the publisher's website: Springer, https://doi.org/10.1007/S11224-015-0704-7
dc.descriptionLa versión registrada de este artículo, publicado por primera vez en “Structural Chemistry, 27(2), 705-730", está disponible en línea en el sitio web del editor: Springer, https://doi.org/10.1007/S11224-015-0704-7
dc.description.abstractStructural data are reported on sixteen ketoenols of β-diketones: solution NMR, solid-state NMR (CPMAS and MAS) and X-ray crystallography (four compounds, where three are new). The emphasis is on the tautomerism between both ketoenols, in solution and in the solid state. GIAO/B3LYP/6-311++G(d,p) and Quantum ESPRESSO (QE) calculations were used and compared. For average values, the GIAO/DMSO-PCM is enough, but splittings can only be approached by using QE. A case of rotational disorder has been analyzed. Some anomalies related to C–F bonds and to the C–CF3 group have been detected.en
dc.description.versionversión publicada
dc.identifier.citationNieto, C. I., Cabildo, P., Claramunt, R. M., Cornago, P., Sanz, D., Torralba, M. C., Torres, M. R., Ferraro, M. B., Alkorta, I., Marín-Luna, M., & Elguero, J. (2016). The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations. Structural Chemistry, 27(2), 705-730. https://doi.org/10.1007/S11224-015-0704-7
dc.identifier.doihttps://doi.org/10.1007/S11224-015-0704-7
dc.identifier.issn1572-9001
dc.identifier.urihttps://hdl.handle.net/20.500.14468/23074
dc.journal.issue2
dc.journal.titleStructural Chemistry
dc.journal.volume27
dc.language.isoen
dc.page.final730
dc.page.initial705
dc.publisherSpringer
dc.relation.centerFacultad de Ciencias
dc.relation.departmentQuímica Orgánica y Bio-Orgánica
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/deed.es
dc.subject23 Química
dc.subject.keywordsTautomerismes
dc.subject.keywordsβ-Diketoneses
dc.subject.keywords13C and 19F NMRes
dc.subject.keywordsSolid-state NMRes
dc.subject.keywordsGIAO calculationses
dc.subject.keywordsQuantum ESPRESSO calculationses
dc.titleThe structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculationsen
dc.typeartículoes
dc.typejournal articleen
dspace.entity.typePublication
relation.isAuthorOfPublicationc6f94a2a-9f54-48f9-a6f1-3115b17b098d
relation.isAuthorOfPublicationc4e6468b-75c5-452b-bf12-9637dd3519f3
relation.isAuthorOfPublication.latestForDiscoveryc6f94a2a-9f54-48f9-a6f1-3115b17b098d
Archivos
Bloque original
Mostrando 1 - 1 de 1
No hay miniatura disponible
Nombre:
Nieto Gomez_Carla Isabel_Struct Chem.pdf
Tamaño:
2 MB
Formato:
Adobe Portable Document Format
Descargar
Bloque de licencias
Mostrando 1 - 1 de 1
No hay miniatura disponible
Nombre:
license.txt
Tamaño:
3.62 KB
Formato:
Item-specific license agreed to upon submission
Descripción:
Descargar
Colecciones
Artículos y papers