Persona:
López García, Concepción

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0000-0002-2343-902X
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López García
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Concepción
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2018 - 201912020 - 20221
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Mostrando 1 - 2 de 2
  • Miniatura
    Publicación
    Determination of the tautomerism of albendazole desmotropes using solution and solid state NMR together with DFT theoretical calculations, both energies and chemical shifts
    (Elsevier, 2022-08-05) Claramunt Vallespí, Rosa María; López García, Concepción; Sanz del Castillo, Dionisia; Elguero, José; Alkorta, Ibon
    This paper reports a structural study of albendazole concerning the desmotropy of its amino and imino tautomers, ABZ-I and ABZ-II, mistakenly called polymorphs. Experimental NMR determination in solution, DMSO-d6, HMPA-d18 and CF3 CO2 H, and in the solid state, CPMAS, together with DFT calculations, energies and NMR chemical shifts, has allowed to understand the complex problem of prototropy combined with rotation about the benzimidazole C2-N exocyclic group that explain the disorder problem of the S-propyl group. The structure of protonated albendazole, ABZH +, has also been studied. The role of the hybrid HF/DFT B3LYP computational method at the B3LYP/6-311++G(d,p) level has been determinant to solve the problems related to the structure of albendazole in the solid state and in solution and the barrier in solution of a phenomenon resulting either from annular tautomerism or from the rotation about the exocyclic C-N bond.
  • Miniatura
    Publicación
    Assignment of the Raman Spectrum of Benzylic Amide [2]Catenane: Raman Microscopy Experiments and First-Principles Calculations
    (American Chemical Society, 2018) Romero Muñiz, Carlos; Paredes Roibás, Denís; Hernanz, Antonio; López García, Concepción; Gavira Vallejo, José María
    In this work, we use Raman spectroscopy and quantum first-principles calculations to unveil the experimental spectrum of a complex molecular solid-like benzylic amide [2]catenane, a representative example of a mechanically interlocked molecular architecture. We use large-scale density functional theory calculations to obtain the complete set of vibrational normal modes of the catenane crystal, whose unit cell contains 544 atoms. Subsequently, we demonstrate that these calculations are able to accurately reproduce the experimental Raman spectrum of this molecular compound, without introducing any empirical corrections or fittings in the calculated eigenfrequencies. Thanks to the good agreement between the experimental and theoretical spectra, it is possible to carry out the complete assignment of the main vibrational modes responsible for the whole spectrum. A detailed description in terms of the usual internal coordinates is given for all of these representative modes. This description, rather difficult from the experimental point of view, provides valuable information about the molecular structure of this compound, compatible with experimental evidences reported in the literature.