Mostrar el registro sencillo del ítem
dc.contributor.author
Nieto, Carla I.
dc.contributor.author
Abelaira, Pilar
dc.contributor.author
Claramunt, Rosa M.
dc.contributor.author
Cornago, Pilar
dc.contributor.author
Sanz, Dionisia
dc.contributor.author
Torralba, M. Carmen
dc.contributor.author
Torres, M. Rosario
dc.contributor.author
Ferraro, Marta Beatriz
dc.contributor.author
Ibon Alkorta
dc.contributor.author
Marín Luna, M.
dc.contributor.author
Elguero, José
dc.date.available
2018-06-08T17:18:44Z
dc.date.issued
2016-01
dc.identifier.citation
Nieto, Carla I.; Abelaira, Pilar; Claramunt, Rosa M.; Cornago, Pilar; Sanz, Dionisia; et al.; The structure of b-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations; Springer/Plenum Publishers; Structural Chemistry; 27; 2; 1-2016; 705-730
dc.identifier.issn
1040-0400
dc.identifier.uri
http://hdl.handle.net/11336/47885
dc.description.abstract
<style type="text/css">p { margin-bottom: 0.25cm; direction: ltr; color: rgb(0, 0, 0); line-height: 120%; }p.western { font-family: "Times New Roman",serif; font-size: 12pt; }p.cjk { font-family: "Times New Roman",serif; font-size: 12pt; }p.ctl { font-family: "Times New Roman",serif; font-size: 12pt; }a:visited { color: rgb(128, 0, 128); }a.western:visited { }a.cjk:visited { }a.ctl:visited { }a:link { color: rgb(0, 0, 255); }Structural data are reported on sixteen ketoenols of β-diketones:solution NMR, solid-state NMR (CPMAS and MAS) and X-raycrystallography (eight compounds, where three are new). The emphasisis on the tautomerism between both ketoenols, in solution and in the solid statep { margin-bottom: 0.25cm; direction: ltr; color: rgb(0, 0, 0); line-height: 120%; }p.western { font-family: "Times New Roman",serif; font-size: 12pt; }p.cjk { font-family: "Times New Roman",serif; font-size: 12pt; }p.ctl { font-family: "Times New Roman",serif; font-size: 12pt; }a:visited { color: rgb(128, 0, 128); }a.western:visited { }a.cjk:visited { }a.ctl:visited { }a:link { color: rgb(0, 0, 255); }</style>Structural data are reported in sixteen ketoenols of beta diketones, solution NMR, solid-state NMR<br />(CPMAS and MAS) and X-ray crystallography (four compounds, where three are new). The emphasis is on the tautomerist between both ketoenols, both in solution and solid-state. GIAO-B3LYP 6-311g (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-CF<sub>3</sub> group have been detected.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Springer/Plenum Publishers
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Nmr
dc.subject
Giao/B3lyp
dc.subject
Quantum Espresso
dc.subject
Cpmas/Mas
dc.subject.classification
Astronomía
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
The structure of b-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-05-21T17:23:12Z
dc.journal.volume
27
dc.journal.number
2
dc.journal.pagination
705-730
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Nueva York
dc.description.fil
Fil: Nieto, Carla I.. Universidad Autónoma de Madrid; España
dc.description.fil
Fil: Abelaira, Pilar. Universidad Autónoma de Madrid; España
dc.description.fil
Fil: Claramunt, Rosa M.. Universidad Autónoma de Madrid; España
dc.description.fil
Fil: Cornago, Pilar. Universidad Autónoma de Madrid; España
dc.description.fil
Fil: Sanz, Dionisia. Universidad Autónoma de Madrid; España
dc.description.fil
Fil: Torralba, M. Carmen. Universidad Complutense de Madrid; España
dc.description.fil
Fil: Torres, M. Rosario. Universidad Complutense de Madrid; España
dc.description.fil
Fil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
dc.description.fil
Fil: Ibon Alkorta. Instituto de Quımica Medica; España
dc.description.fil
Fil: Marín Luna, M.. Instituto de Quımica Medica; España
dc.description.fil
Fil: Elguero, José. Instituto de Quımica Medica; España
dc.journal.title
Structural Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1007/s11224-015-0704-7
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs11224-015-0704-7
Archivos asociados