Persona: Nieto Gómez, Carla Isabel
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Nieto Gómez
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Publicación The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations(Springer, 2013-12-09) Nieto Gómez, Carla Isabel; Cabildo Miranda, María del Pilar; Claramunt, Rosa M.; Cornago, María del Pilar; Sanz, Dionisia; Torralba, M. Carmen; Torres, M. Rosario; Ferraro, Marta B.; Alkorta, Ibon; Marín Luna, Marta; Elguero, JoséStructural 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.Publicación X‑ray Molecular Structures of 23 N1-4-Nitrophenyl, 2,4- Dinitrophenyl, and 2,4,6-Trinitrophenyl-2-pyrazolines(American Chemical Society, 2023-01-03) Torralba, María del Carmen; Nieto Gómez, Carla Isabel; Claramunt Vallespí, Rosa María; Elguero, JoséHerein, we present a complete crystallographic study of three series of N1-aryl substituted-2-pyrazolines, the aryl group being 4-nitrophenyl (series1), 2,4-dinitrophenyl (series2), and 2,4,6-trinitrophenyl (series3). The structural features, bond distances and angles as well as torsions for each single compound will be described and comparatively discussed with data for related heterocycles found in the Cambridge Structural Database (2020.2.0). A deeper look at the data has been achieved to know the influence of the substituents on the molecular structures. In the crystals of compounds with stereogenic centers at positions 4 and 5, the presence of both enantiomers has been encountered in 12 cases out of 14 that include a literature result. Finally, molecular packings in all series have been analyzed reaching the conclusion that they follow several patterns depending on the existence or not, and the type of intermolecular interactions. A general pattern has been observed which implies a certain tendency of the molecules to arrange into chains, whose additional contacts could extend the dimensionality of the networkPublicación Synthesis, structure and NMR study of fluorinated isoxazoles derived from hemi-curcuminoids(Elsevier, 2019-03) Nieto Gómez, Carla Isabel; Cornago, María del Pilar; Cabildo, María del Pilar; Sanz del Castillo, Dionisia; Claramunt Vallespí, Rosa María; Elguero, JoséThe purpose of this work is to prepare a series of isoxazoles bearing phenyl and 4'-hydroxy-styryl substituents at position 3 and 5; besides the phenyl group of the styryl residue bears one or two fluorine substituents. They were prepared to study their structure in the solid state and in solution by X-ray crystallography and solid-state NMR (SSNMR) for the solid state and NMR for the solution. The reaction of hydroxylamine with hemi-curcuminoid β-diketones affords two isomeric isoxazoles we have named series a (3-phenyl) and b (5-phenyl) that have been identified and characterized. Four pairs have been prepared that in three cases bear one or two fluorine atoms. Three X-ray structures have been determined 3a, 3b and 5b; 3a crystallizes without solvent, 3b crystallizes with a water molecule hydrogen-bonded to a phenolic OH, finally 5b crystallizes as a solvate with a methanol molecule hydrogen-bonded to the isoxazole N atom. This hydrogen bond results in larger differences between 15N chemical shifts in DMSO-d6 solution and in the solid state. The splitting of some signals observed in Cross-Polarization Magic Angle Spinning (CPMAS) 13C NMR was assigned to 1JCF dipolar couplings. The combined use of crystallography and SSNMR affords a complete characterization of isomeric isoxazoles, in particular the assignment of an isoxazole to a or to b series is not a trivial matter. In this work, we describe methods for the synthesis of isoxazoles bearing fluorine substituents that are promising structures for drug discovery.Publicación Molecular structure in the solid state by X-ray crystallography and SSNMR and in solution by NMR of two 1,4-diazepines(Elsevier, 2017-10-23) Nieto Gómez, Carla Isabel; Sanz, Dionisia; Claramunt, Rosa María; Torralba, María Carmen; Torres, M. Rosario; Alkorta, Ibon; Elguero, JoséThe crystals of two 1,4-diazepines prepared from curcuminoid β-diketones and ethylenediamine were studied by X-ray crystallography and NMR. Their tautomerism, intramolecular hydrogen bonds and conformation were determinedPublicación Pyrazaboles and pyrazolylboranes(Elsevier, 2022-12-15) Nieto Gómez, Carla Isabel; Claramunt Vallespí, Rosa María; Alkorta, Ibon; Elguero, JoséThe synthesis, reactivity, and properties of pyrazaboles and pyrazolylboranes have been reviewed with special attention to the NMR properties and X-ray structures. 104 X-ray structures are presented and 150 references are cited, which is a significant expansion of previous reviews. It appears that several items are incomplete and others deserve further development indicating than the field of pyrazaboles and of pyrazolylboranes needs new research contributions in particular in the field of coordination chemistry, a field that is clearly underdeveloped.