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    • SCIENTIFIC PRODUCTION
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    • Dpto. Química Física y Química Inorgánica
    • DEP63 - Artículos de revista
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    Por favor, use este identificador para citar o enlazar este ítem:http://uvadoc.uva.es/handle/10324/21845

    Título
    A butterfly motion of formic acid and cyclobutanone in the 1:1 hydrogen bonded molecular cluster
    Autor
    Evangelisti, Luca
    Spada, Lorenzo
    Li, Weixing
    Blanco Rodríguez, SusanaAutoridad UVA Orcid
    López Alonso, Juan CarlosAutoridad UVA Orcid
    Lesarri Gómez, Alberto EugenioAutoridad UVA Orcid
    Grabow, Jens-Uwe
    Caminati, Walther
    Año del Documento
    2017
    Editorial
    Royal Society of Chemistry
    Descripción
    Producción Científica
    Documento Fuente
    Physical Chemistry Chemical Physics, 2016
    Abstract
    Upon supersonic expansion, formic acid and cyclobutanone (CBU) form a molecular cluster in which the two constituent molecules, linked by OH⋯O and CH⋯O hydrogen bonds, undergo a rapid interconversion between two equivalent forms. The tunneling motion takes place through the rupture and reformation of the C–H⋯O hydrogen bond between the carbonyl oxygen of HCOOH and one of the two hydrogen atoms of the methylenic group adjacent to the cyclobutanone keto group. From the microwave spectra, tunneling energy splittings (ΔE01) have been determined for the parent (1122.756(3) MHz), DCOOH⋯CBU (1084.538(1) MHz) and HCOOD⋯CBU (1180.282(4) MHz) isotopic species. From these splittings, the potential barrier to interconversion has been calculated to be B2 = 39.7(5) cm−1. The tunneling pathway is an asymmetric butterfly-like motion between the two moieties of the adduct, with a barrier at a configuration in which the ring plane of cyclobutanone is coplanar with formic acid.
    Materias (normalizadas)
    Physical chemistry
    ISSN
    1463-9076
    Revisión por pares
    SI
    DOI
    10.1039/c6cp06941j
    Patrocinador
    Ministerio de Economía, Industria y Competitividad (CTQ2015- 68148-C2-2-P)
    Junta de Castilla y León (programa de apoyo a proyectos de investigación – (UNVA-13-3E-2103)
    Italian MIUR (PRIN project 2010ERFKXL_001)
    Version del Editor
    http://pubs.rsc.org/
    Idioma
    eng
    URI
    http://uvadoc.uva.es/handle/10324/21845
    Derechos
    openAccess
    Collections
    • DEP63 - Artículos de revista [322]
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    Attribution-NonCommercial-NoDerivatives 4.0 InternationalExcept where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivatives 4.0 International

    Universidad de Valladolid

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