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    Por favor, use este identificador para citar o enlazar este ítem:https://uvadoc.uva.es/handle/10324/57927

    Título
    π-Stacking isomerism in polycyclic aromatic hydrocarbons: The 2-Naphthalenethiol dimer
    Autor
    Saragi, Rizalina TamaAutoridad UVA
    Calabrese, Camilla
    Juanes San José, MarcosAutoridad UVA
    Pinacho Gómez, RuthAutoridad UVA Orcid
    Rubio García, José EmilianoAutoridad UVA Orcid
    Pérez Cuadrado, Cristobal
    Lesarri Gómez, Alberto EugenioAutoridad UVA Orcid
    Año del Documento
    2022
    Editorial
    American Chemical Society
    Descripción
    Producción Científica
    Documento Fuente
    The Journal of Physical Chemistry Letters, 2023, vol. 14, n. 1, p. 207–213
    Abstract
    π-Stacking is a common descriptor for face-to-face attractive forces between aromatic hydrocarbons. However, the physical origin of this interaction remains debatable. Here we examined π-stacking in a model homodimer formed by two thiol-substituted naphthalene rings. Two isomers of the 2-naphthalenethiol dimer were discovered using rotational spectroscopy, sharing a parallel-displaced crossed orientation and absence of thiol–thiol hydrogen bonds. One of the isomers presents C2 symmetry, structurally analogous to the global minimum of the naphthalene dimer. The experimental data were rationalized with molecular orbital calculations, revealing a shallow potential energy surface. Noncovalent interactions are dominated by dispersion forces according to SAPT energy decomposition. In addition, the reduced electronic density shows a diffuse and extended region of inter-ring interactions, compatible with the description of π-stacking as a competition between dispersion and Pauli repulsion forces.
    Materias Unesco
    23 Química
    Palabras Clave
    Aromatic compounds
    Compuestos aromáticos
    Chemical structure
    Química
    ISSN
    1948-7185
    Revisión por pares
    SI
    DOI
    10.1021/acs.jpclett.2c03299
    Version del Editor
    https://pubs.acs.org/doi/10.1021/acs.jpclett.2c03299
    Propietario de los Derechos
    © 2022 The Authors
    Idioma
    eng
    URI
    https://uvadoc.uva.es/handle/10324/57927
    Tipo de versión
    info:eu-repo/semantics/publishedVersion
    Derechos
    openAccess
    Collections
    • DEP63 - Artículos de revista [322]
    • CINQUIMA - Artículos de revista [162]
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    Atribución 4.0 InternacionalExcept where otherwise noted, this item's license is described as Atribución 4.0 Internacional

    Universidad de Valladolid

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