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    • SCIENTIFIC PRODUCTION
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    • Dpto. Química Física y Química Inorgánica
    • DEP63 - Artículos de revista
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    • DEP63 - Artículos de revista
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    Por favor, use este identificador para citar o enlazar este ítem:http://uvadoc.uva.es/handle/10324/42716

    Título
    The Six Isomers of the Cyclohexanol Dimer: A Delicate Test for Dispersion Models
    Autor
    Juanes San José, MarcosAutoridad UVA
    Usabiaga, Imanol
    León Ona, IkerAutoridad UVA
    Evangelisti, Luca
    Fernández Escudero, José AntonioAutoridad UVA
    Lesarri Gómez, Alberto EugenioAutoridad UVA Orcid
    Juanes San José, MarcosAutoridad UVA
    Año del Documento
    2020
    Editorial
    Wiley
    Descripción
    Producción Científica
    Documento Fuente
    Angew. Chem. Int. Ed., Agosto 2020, 59, 14081 –14085
    Abstract
    The cyclohexanol homodimer is a delicate test model of the role of dispersion forces in intermolecular association. While phenol produces a single dimer, suppression of pi interactions and larger conformational flexibility in cyclohexanol results in multiple isomerism, as six competing dimers of the free molecule are observed in a supersonic jet expansion. Rotational spectroscopy reveals accurate structural data, specifically the formation of homo- and heterochiral diasteroisomers and the presence of both equatorial and axial forms in the dimers. Four dispersion-corrected density-functional molecular orbital calculations were tested against the experiment, with B3LYP-D3(BJ) offering good structural reproducibility with an Alrich’s triple-z basis set. However, the prediction of the dimer energetics is largely model-dependent, offering a testbed for validation of dispersion-corrected computational models.
    Materias (normalizadas)
    Química Física
    Palabras Clave
    Espectroscopía, Química Física
    ISSN
    1433-7851
    Revisión por pares
    SI
    DOI
    10.1002/anie.202005063
    Patrocinador
    MICINN-FEDER (PGC2018- 098561-B-C22) and JCyL (VA056G18)
    Version del Editor
    https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202005063
    Propietario de los Derechos
    Wiley
    Idioma
    spa
    URI
    http://uvadoc.uva.es/handle/10324/42716
    Tipo de versión
    info:eu-repo/semantics/acceptedVersion
    Derechos
    restrictedAccess
    Collections
    • DEP63 - Artículos de revista [223]
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    Files in this item
    Nombre:
    2020anie.202005063-Accepted.pdf
    Tamaño:
    1.598Mb
    Formato:
    Adobe PDF
    Descripción:
    Accepted Article
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