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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/10324/25470

    Título
    Scopine isolated in the gas phase
    Autor
    Écija, Patricia
    Vallejo López, Montserrat
    Uriarte, Iciar
    Basterretxea, Francisco José
    Lesarri Gómez, Alberto EugenioAutoridad UVA Orcid
    Fernández Escudero, José AntonioAutoridad UVA
    Cocinero, Emilio José
    Año del Documento
    2016
    Editorial
    Wiley-VCH
    Descripción
    Producción Científica
    Documento Fuente
    ChemPhysChem 2016, 17, 3030 – 3034
    Abstract
    The rotational spectrum of the tropane alkaloid scopine has been detected by Fourier transform microwave spectroscopy in a pulsed supersonic jet. A non-conventional method for bringing the molecules intact into the gas phase was used, mixing scopine syrup with solid glycine powder and vaporizing the solid mixture with an UV ultrafast laser beam. Laser vaporization prevented the easy isomerization to scopoline previously observed when conventional heating. A single conformer was unambiguously observed in the supersonic jet, which corresponds to the energetically most stable species according to quantum chemistry calculations. Rotational and centrifugal distortion constants have been accurately determined. The spectrum reveals hyperfine splittings due to the combined effect of hindered rotation of the methyl group and the presence of a quadrupolar nucleus (14N). This additional information allowed determining the angle of N-methyl inversion between the N- CH3 bond and the bicyclic C-N-C plane (135o), as well as the internal rotation barrier of the methyl group (6.24(1) kJ mol-1).
    Revisión por pares
    SI
    DOI
    10.1002/cphc.201600368
    Patrocinador
    MINECO-FEDER CTQ-2014-54464-R, CTQ-2015-68148
    Version del Editor
    dos.org/10.1002/cphc.201600368
    Idioma
    eng
    URI
    http://uvadoc.uva.es/handle/10324/25470
    Derechos
    openAccess
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    • DEP63 - Artículos de revista [322]
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    Manuscript_Scopine_V9_Alberto.pdf
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    Universidad de Valladolid

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