Artículo
The structure of b-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations
Nieto, Carla I.; Abelaira, Pilar
; Claramunt, Rosa M.; Cornago, Pilar; Sanz, Dionisia; Torralba, M. Carmen; Torres, M. Rosario; Ferraro, Marta Beatriz
; Ibon Alkorta; Marín Luna, M.; Elguero, José
Fecha de publicación:
01/2016
Editorial:
Springer/Plenum Publishers
Revista:
Structural Chemistry
ISSN:
1040-0400
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
<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.
Palabras clave:
Nmr
,
Giao/B3lyp
,
Quantum Espresso
,
Cpmas/Mas
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Identificadores
Colecciones
Articulos(IFIBA)
Articulos de INST.DE FISICA DE BUENOS AIRES
Articulos de INST.DE FISICA DE BUENOS AIRES
Citación
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
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