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    Por favor, use este identificador para citar o enlazar este ítem:https://uvadoc.uva.es/handle/10324/75176

    Título
    Rotational spectroscopy and conformational flexibility of 2‐Phenylethanethiol: The dominant S−H⋅⋅⋅π intramolecular hydrogen bond
    Autor
    Saragi, Rizalina TamaAutoridad UVA
    Li, Wenqin
    Juanes San José, MarcosAutoridad UVA
    Enríquez Giraudo, María LourdesAutoridad UVA
    Pinacho Gómez, RuthAutoridad UVA Orcid
    Rubio García, José EmilianoAutoridad UVA Orcid
    Lesarri Gómez, Alberto EugenioAutoridad UVA Orcid
    Año del Documento
    2024
    Editorial
    Wiley
    Descripción
    Producción Científica
    Documento Fuente
    ChemPhysChem, 2024, vol. 25, n. 5, e202300799
    Abstract
    We present a rotational-computational investigation of the aromatic mercaptan 2-phenylethanethiol, addressing its potential energy surface, conformational equilibrium, internal dynamics and intramolecular interactions. The experiment used broadband chirped-pulse Fourier transform microwave spectroscopy in a supersonic jet expansion, recording the rotational spectrum in the 2–8 GHz frequency region. Two different conformers were detected in the spectrum. The most intense transitions correspond to a skew (gauche-gauche) conformation, identified as the global minimum. The spectra of ten different isotopologues were assigned for this species, leading to accurate effective and substitution structures. The weaker spectrum presents small tunnelling doublings caused by the torsional motion of the thiol group, which are only compatible with an antiperiplanar skeleton and a gauche thiol. The larger stability of the global minimum is attributed to an intramolecular S−H⋅⋅⋅π weak hydrogen bond. A comparison of the intramolecular interactions in the title molecule and 2-phenylethanol, similarly stabilized by a O−H⋅⋅⋅π hydrogen bond, shows the different strength of these interactions. Density functional (B3LYP-D3, B2PLYP-D3) and ab initio (MP2) calculations were conducted for the molecule.
    Materias Unesco
    2210 Química Física
    ISSN
    1439-4235
    Revisión por pares
    SI
    DOI
    10.1002/cphc.202300799
    Patrocinador
    Ministerio de Ciencia e Innovación (PID2021-125015NBI00)
    Junta de Castilla y León (INFRARED IR2020-1-UVa02, INFRARED IR2021-UVa13)
    Chinese Scholarship Council
    Universidad de Valladolid (Margarita Salas CONREC-2021-265)
    Version del Editor
    https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cphc.202300799
    Propietario de los Derechos
    © 2024 The Authors
    Idioma
    eng
    URI
    https://uvadoc.uva.es/handle/10324/75176
    Tipo de versión
    info:eu-repo/semantics/publishedVersion
    Derechos
    openAccess
    Aparece en las colecciones
    • DEP63 - Artículos de revista [322]
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