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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/10324/45884

    Título
    Structure and spectroscopic properties of imine acetaldehyde: a possible interstellar molecule
    Autor
    Redondo Cristóbal, María del PilarAutoridad UVA Orcid
    Barrientos Benito, María CarmenAutoridad UVA Orcid
    Largo Cabrerizo, AntonioAutoridad UVA Orcid
    Año del Documento
    2018
    Editorial
    Oxford University Press
    Descripción
    Producción Científica
    Documento Fuente
    Monthly Notices of the Royal Astronomical Society, 2018, vol. 478, n. 3. p. 3042–3048
    Abstract
    A previous theoretical study shows that imine acetaldehyde can be obtained from the reaction between protonated vinyl alcohol and azanone. Therefore, imine acetaldehyde could be considered as a good molecule candidate to be found in space and could evolve to more complex organic molecules of prebiotic interest. In this work, we carried out a computational study of the different conformers of imine acetaldehyde. To characterize its conformers we apply a composite approach which considers the extrapolation to the complete basis set limit and core-valence electron correlation corrections at the couplet clusters level including single and double excitations and a perturbative treatment of triple excitations. This approach provides bond distances with an accuracy of 0.001–0.002 Å and angles accurate to 0.05–0.1°. Vibrational harmonic and anharmonic frequencies and infrared intensities are also reported at the CCSD level. The most stable structure corresponds to an antiperiplanar disposition of the oxygen atom and of NH group with the hydrogen atom of the NH group addressed outside the skeleton. Interconversion processes between the four conformers characterized are studied. The lowest isomerization barrier is estimated to be around 1.2 kcal mol−1, making these processes unlikely under low-temperature conditions, such as those reigning in the interstellar medium. We reported, at ‘spectroscopic’ accuracy, stabilities, molecular structures, as well as spectroscopic parameters for the four imine acetaldehyde conformers that could help in their laboratory or astronomical detection.
    Palabras Clave
    Astrobiology
    Astrobiología
    Astrochemistry
    Astroquímica
    Interstellar medium
    Medio interestelar
    ISSN
    1365-2966
    Revisión por pares
    SI
    DOI
    10.1093/mnras/sty1175
    Patrocinador
    Ministerio de Economía, Industria y Competitividad (grant AYA2017-87515-P)
    Version del Editor
    https://academic.oup.com/mnras/article-abstract/478/3/3042/4992776?redirectedFrom=fulltext
    Propietario de los Derechos
    © 2018 Oxford University Press
    Idioma
    eng
    URI
    http://uvadoc.uva.es/handle/10324/45884
    Tipo de versión
    info:eu-repo/semantics/acceptedVersion
    Derechos
    openAccess
    Collections
    • DEP63 - Artículos de revista [324]
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    Attribution-NonCommercial-NoDerivatives 4.0 InternacionalExcept where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivatives 4.0 Internacional

    Universidad de Valladolid

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