Nieto Gómez, Carla IsabelCabildo Miranda, María del PilarClaramunt, Rosa M.Cornago, María del PilarSanz, DionisiaTorralba, M. CarmenTorres, M. RosarioFerraro, Marta B.Alkorta, IbonMarín Luna, MartaElguero, José2024-07-232024-07-232013-12-09Nieto, 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/S11224-015-0704-71572-9001https://doi.org/10.1007/S11224-015-0704-7https://hdl.handle.net/20.500.14468/23074The 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/S11224-015-0704-7La 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/S11224-015-0704-7Structural 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.eninfo:eu-repo/semantics/restrictedAccess23 QuímicaartículoTautomerismβ-Diketones13C and 19F NMRSolid-state NMRGIAO calculationsQuantum ESPRESSO calculations