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Nieto, 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. "The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations" (2016) Structural Chemistry. 27(2):705-730
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Abstract:

Structural 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. © 2015 Springer Science+Business Media New York.

Registro:

Documento: Artículo
Título:The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations
Autor:Nieto, 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.
Filiación:Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Paseo Senda del Rey, 9, Madrid, 28040, Spain
Departamento de Química Inorgánica i, Facultad de Ciencias Químicas, Universidad Complutense de Madrid (UCM), Madrid, 28040, Spain
CAI de Difracción de Rayos-X, Facultad de Ciencias Químicas, Universidad Complutense de Madrid (UCM), Madrid, 28040, Spain
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, and IFIBA, CONICET, Ciudad Universitaria. Pab. I, Buenos Aires, 1428, Argentina
Instituto de Química Médica, Centro de Química Orgánica Manuel Lora-Tamayo, CSIC, Juan de la Cierva, 3, Madrid, 28006, Spain
Palabras clave:13C and 19F NMR; GIAO calculations; Quantum ESPRESSO calculations; Solid-state NMR; Tautomerism; β-Diketones
Año:2016
Volumen:27
Número:2
Página de inicio:705
Página de fin:730
DOI: http://dx.doi.org/10.1007/s11224-015-0704-7
Título revista:Structural Chemistry
Título revista abreviado:Struct Chem
ISSN:10400400
CODEN:STCHE
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10400400_v27_n2_p705_Nieto

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Citas:

---------- APA ----------
Nieto, C.I., Cabildo, P., Claramunt, R.M., Cornago, P., Sanz, D., Torralba, M.C., Torres, M.R.,..., 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.
http://dx.doi.org/10.1007/s11224-015-0704-7
---------- CHICAGO ----------
Nieto, C.I., Cabildo, P., Claramunt, R.M., Cornago, P., Sanz, D., Torralba, M.C., et al. "The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations" . Structural Chemistry 27, no. 2 (2016) : 705-730.
http://dx.doi.org/10.1007/s11224-015-0704-7
---------- MLA ----------
Nieto, C.I., Cabildo, P., Claramunt, R.M., Cornago, P., Sanz, D., Torralba, M.C., et al. "The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations" . Structural Chemistry, vol. 27, no. 2, 2016, pp. 705-730.
http://dx.doi.org/10.1007/s11224-015-0704-7
---------- VANCOUVER ----------
Nieto, C.I., Cabildo, P., Claramunt, R.M., Cornago, P., Sanz, D., Torralba, M.C., et al. The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations. Struct Chem. 2016;27(2):705-730.
http://dx.doi.org/10.1007/s11224-015-0704-7