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    Por favor, use este identificador para citar o enlazar este ítem:https://uvadoc.uva.es/handle/10324/74586

    Título
    Atropisomerism of diflunisal unveiled by rotational spectroscopy and quantum chemical calculations
    Autor
    Verde Domínguez, Andrés
    Blanco Rodríguez, SusanaAutoridad UVA Orcid
    López Alonso, Juan CarlosAutoridad UVA Orcid
    Gámez, Francisco
    Año del Documento
    2025
    Editorial
    Elsevier
    Descripción
    Producción Científica
    Documento Fuente
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Febrero 2025, vol. 327, 125336, 6 paginas
    Abstract
    The most stable conformer of laser-ablated diflunisal has been isolated in a supersonic expansion and experimentally detected through high-resolution chirped-pulse rotational spectroscopy. State-of-the-art chemical calculations allowed to understand the nature of the strong stabilization of the detected conformer and its atropisomer among a total of sixteen theoretically predicted conformers and confirmed the presence of a resonance assisted hydrogen bond (RAHB) between the hydroxyl hydrogen atom and the carbonyl oxygen atom of the carboxylic acid group. The comparison of the experimental data from this work and the information found in the literature about the molecule in condensed phases corroborates the existence of these two atropisomers and is contextualized within the complexation arrangement of diflunisal with relevant proteins.
    Materias (normalizadas)
    Química Física
    Espectroscopía de Rotación
    Espectroscopía Molecular
    Ablación Láser
    Chorros Supersónicos
    Antiinflamatorios no Esteroideos
    Materias Unesco
    2202.07 Interacción de Ondas Electromagnéticas Con la Materia
    2210.20 Espectroscopia Molecular
    Palabras Clave
    Rotational spectroscopy
    Molecular structure
    Atropisomers
    Non-steroideal anti-inflammatory drugs
    ISSN
    1386-1425
    Revisión por pares
    SI
    DOI
    10.1016/j.saa.2024.125336
    Patrocinador
    This project has been funded by grants PID2022-136919NA-C33 of the Ministry of Science, Innovation and Universities MCIN/AEI/10.13039/501100011033. The authors also acknowledge the Ministerio de Ciencia e Innovación (PID2021-125207NB-C33) and the Junta de Castilla y León (Grant INFRARED-FEDER IR2020-1-UVa02). A.V. would like to thank the University of Valladolid and Banco Santander for his Ph.D. grant.
    Version del Editor
    https://www.sciencedirect.com/science/article/pii/S1386142524015026
    Propietario de los Derechos
    © Autores
    Idioma
    eng
    URI
    https://uvadoc.uva.es/handle/10324/74586
    Tipo de versión
    info:eu-repo/semantics/publishedVersion
    Derechos
    openAccess
    Aparece en las colecciones
    • DEP63 - Artículos de revista [324]
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    Universidad de Valladolid

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