• español
  • English
  • français
  • Deutsch
  • português (Brasil)
  • italiano
    • español
    • English
    • français
    • Deutsch
    • português (Brasil)
    • italiano
    • español
    • English
    • français
    • Deutsch
    • português (Brasil)
    • italiano
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Listar

    Todo UVaDOCComunidadesPor fecha de publicaciónAutoresMateriasTítulos

    Mi cuenta

    Acceder

    Estadísticas

    Ver Estadísticas de uso

    Compartir

    Ver ítem 
    •   UVaDOC Principal
    • PRODUCCIÓN CIENTÍFICA
    • Departamentos
    • Dpto. Química Física y Química Inorgánica
    • DEP63 - Artículos de revista
    • Ver ítem
    •   UVaDOC Principal
    • PRODUCCIÓN CIENTÍFICA
    • Departamentos
    • Dpto. Química Física y Química Inorgánica
    • DEP63 - Artículos de revista
    • Ver ítem
    • español
    • English
    • français
    • Deutsch
    • português (Brasil)
    • italiano

    Exportar

    RISMendeleyRefworksZotero
    • edm
    • marc
    • xoai
    • qdc
    • ore
    • ese
    • dim
    • uketd_dc
    • oai_dc
    • etdms
    • rdf
    • mods
    • mets
    • didl
    • premis

    Citas

    Por favor, use este identificador para citar o enlazar este ítem:http://uvadoc.uva.es/handle/10324/42797

    Título
    Amino acetaldehyde conformers: structure and spectroscopic properties
    Autor
    Redondo Cristóbal, María del PilarAutoridad UVA Orcid
    Sanz Novo, MiguelAutoridad UVA
    Largo Cabrerizo, AntonioAutoridad UVA Orcid
    Barrientos Benito, María CarmenAutoridad UVA Orcid
    Año del Documento
    2020
    Editorial
    Royal Astronomical Society
    Descripción
    Producción Científica
    Documento Fuente
    Monthly Notices of the Royal Astronomical Society, Volume 492, Issue 2, 2020, Pages 1827–1833
    Resumen
    We present a computational study of the different conformers of amino acetaldehyde. This molecule is a precursor of glycine and also an isomer of the detected molecules acetaldehyde and methylformamide. In addition, a previous theoretical result shows that amino acetaldehyde could be formed from the gas phase reaction of formamide with CH+5⁠. Different computational approaches, going from density functional theory (DFT) to coupled cluster (CC) calculations, are employed for the characterization of the amino acetaldehyde conformers. We locate four low-lying conformation on the singlet potential energy surface (PES), two with a synperiplanar arrangement of the carboxylic oxygen atom and the NH2 group, and the other two conformers with an anticlinal disposition. All levels of theory predict the conformer with a synperiplanar arrangement and the H atoms of the NH2 group pointing in the direction of the oxygen, denoted as in-sp-amino acetaldehyde, as the most stable. The viability of the interconversion processes between the four conformers in space is analysed. Relevant spectroscopic parameters to rotational spectroscopy with ‘spectroscopic’ accuracy at the composite level are reported. Vibrational frequencies and infrared intensities are also computed at the CC with single and double excitations (CCSD) level including anharmonic corrections. This information could help in the experimental characterization of amino acetaldehyde that could be considered as a good candidate molecule to be searched for in space.
    Palabras Clave
    Astrobiología
    Astroquímica
    ISSN
    0035-8711
    Revisión por pares
    SI
    DOI
    10.1093/mnras/stz3561
    Patrocinador
    Ministerio de Economía, Industria y Competitividad (Grant AYA2017-87515-P)
    Junta de Castilla y León (Ref. project VA010G18)
    Version del Editor
    https://academic.oup.com/mnras/article-abstract/492/2/1827/5681404
    Propietario de los Derechos
    © 2019 The Authors
    Idioma
    eng
    URI
    http://uvadoc.uva.es/handle/10324/42797
    Tipo de versión
    info:eu-repo/semantics/acceptedVersion
    Derechos
    openAccess
    Aparece en las colecciones
    • DEP63 - Artículos de revista [322]
    Mostrar el registro completo del ítem
    Ficheros en el ítem
    Nombre:
    2020-aminoaceta-MNRAS.pdf
    Tamaño:
    867.5Kb
    Formato:
    Adobe PDF
    Thumbnail
    Visualizar/Abrir
    Attribution-NonCommercial-NoDerivatives 4.0 InternacionalLa licencia del ítem se describe como Attribution-NonCommercial-NoDerivatives 4.0 Internacional

    Universidad de Valladolid

    Powered by MIT's. DSpace software, Version 5.10