Publicación: The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations
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2013-12-09
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info:eu-repo/semantics/restrictedAccess
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Springer
Resumen
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.
Descripción
The 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
La 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
La 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
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Palabras clave
Tautomerism, β-Diketones, 13C and 19F NMR, Solid-state NMR, GIAO calculations, Quantum ESPRESSO calculations
Citación
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. (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
Centro
Facultad de Ciencias
Departamento
Química Orgánica y Bio-Orgánica