The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations
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...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_10400400_v27_n2_p705_Nieto |
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todo:paper_10400400_v27_n2_p705_Nieto2023-10-03T15:57:46Z The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations 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. 13C and 19F NMR GIAO calculations Quantum ESPRESSO calculations Solid-state NMR Tautomerism β-Diketones 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. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10400400_v27_n2_p705_Nieto |
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Universidad de Buenos Aires |
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I-28 |
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R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
13C and 19F NMR GIAO calculations Quantum ESPRESSO calculations Solid-state NMR Tautomerism β-Diketones |
| spellingShingle |
13C and 19F NMR GIAO calculations Quantum ESPRESSO calculations Solid-state NMR Tautomerism β-Diketones 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 |
| topic_facet |
13C and 19F NMR GIAO calculations Quantum ESPRESSO calculations Solid-state NMR Tautomerism β-Diketones |
| description |
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. |
| format |
JOUR |
| author |
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. |
| author_facet |
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. |
| author_sort |
Nieto, C.I. |
| title |
The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations |
| title_short |
The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations |
| title_full |
The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations |
| title_fullStr |
The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations |
| title_full_unstemmed |
The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations |
| title_sort |
structure of β-diketones related to curcumin determined by x-ray crystallography, nmr (solution and solid state) and theoretical calculations |
| url |
http://hdl.handle.net/20.500.12110/paper_10400400_v27_n2_p705_Nieto |
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