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    Por favor, use este identificador para citar o enlazar este ítem:http://uvadoc.uva.es/handle/10324/42717

    Título
    Sulfur hydrogen bonding and internal dynamics in the monohydrates of thenyl mercaptan and thenyl alcohol
    Autor
    Juanes San José, MarcosAutoridad UVA
    Saragi, Rizalina TamaAutoridad UVA
    Pinacho Gómez, RuthAutoridad UVA Orcid
    Rubio García, José EmilianoAutoridad UVA Orcid
    Lesarri Gómez, Alberto EugenioAutoridad UVA Orcid
    Año del Documento
    2020
    Editorial
    The Royal Society of Chemistry’s
    Descripción
    Producción Científica
    Documento Fuente
    Phys. Chem. Chem. Phys., Mayo 2020, 22, 12412-12421
    Résumé
    The monohydrates of thenyl alcohol and thenyl mercaptan have been probed in a supersonic jet expansion using chirped-pulsed and Fabry-Perot Fourier-transform microwave spectroscopy. The rotational spectra revealed a single isomer for each of the dimers. The thenyl alcohol hydrate is stabilized by an O-H···Ow hydrogen bond between the alcohol and water, with water acting as proton acceptor and additionally engaging in a Ow-H···pi interaction with the thenyl ring. Conversely, water behaves as proton donor in the thenyl mercaptan hydrate, linking to the thiol group though a Ow-H···S hydrogen bond and secondary Ow-H··· interactions to the ring. In both dimers water retains internal mobility, as tunneling doublings in the spectrum confirm an internal rotation motion of water inside the cluster. The experimental results have been complemented with density-functional-theory molecular orbital calculations, binding energy decomposition and a topological analysis of the electronic density, providing a comparative description of the effects of hydrogen bonding of water to the alcohol and thiol groups in the dimers, relevant to understand hydrogen bonding to sulfur centers.
    Materias (normalizadas)
    Química Física
    Materias Unesco
    2210 Química Física
    Palabras Clave
    Espectroscopía, Química Física
    ISSN
    1463-9076
    Revisión por pares
    SI
    DOI
    10.1039/d0cp01706j
    Patrocinador
    MICINN-FEDER (PGC2018-098561- B-C22) and JCyL (grant VA056G18)
    Version del Editor
    https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp01706j
    Propietario de los Derechos
    The Royal Society of Chemistry’s
    Idioma
    eng
    URI
    http://uvadoc.uva.es/handle/10324/42717
    Tipo de versión
    info:eu-repo/semantics/acceptedVersion
    Derechos
    restrictedAccess
    Aparece en las colecciones
    • DEP63 - Artículos de revista [334]
    Afficher la notice complète
    Fichier(s) constituant ce document
    Nombre:
    2020PCCP-aceptedmanuscript-thenylalcohol.pdf
    Tamaño:
    2.008Mo
    Formato:
    Adobe PDF
    Descripción:
    Accepted Manuscript
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