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The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations

AuthorsNieto, Carla I.; Cabildo, Pilar; Claramunt, Rosa M.; Cornago, Pilar; Sanz, Dionisia; Torralba, M. Carmen; Torres, M. Rosario; Ferraro, Marta B.; Alkorta, Ibon ; Marín-Luna, Marta; Elguero, José
KeywordsSolid-state NMR
GIAO calculations
Quantum ESPRESSO calculations
13C and 19F NMR
Issue Date2016
CitationStructural Chemistry 27: 705-730 (2016)
AbstractStructural 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-CF group have been detected.
Publisher version (URL)http://dx.doi.org/10.1007/s11224-015-0704-7
Identifiersdoi: 10.1007/s11224-015-0704-7
issn: 1040-0400
e-issn: 1572-9001
Appears in Collections:(IQM) Artículos
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