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    Por favor, use este identificador para citar o enlazar este ítem:http://uvadoc.uva.es/handle/10324/38287

    Título
    Formation of Protonated Glycine Isomers in the Interstellar Medium
    Autor
    Sanz Novo, MiguelAutoridad UVA
    Largo Cabrerizo, AntonioAutoridad UVA Orcid
    Redondo Cristóbal, María del PilarAutoridad UVA Orcid
    Barrientos Benito, María CarmenAutoridad UVA Orcid
    Año del Documento
    2019
    Editorial
    ACS Publications
    Descripción
    Producción Científica
    Documento Fuente
    ACS Earth and Space Chemistry, 2019, vol. 3, n. 7. p. 1170-1181
    Resumo
    A computational study of protonated glycine isomers with [H6C2O2N]+ molecular formula has been carried out. All of them are possible products of the reaction between protonated hydroxylamine and acetic acid. All reaction processes that could form the [H6C2O2N]+ isomers considered in this work are exothermic except for those initiated by the most stable isomer of protonated hydroxylamine which give CH3CONH2+OH and CH3COHNOH2+ isomers. The analysis of the potential energy surfaces corresponding to the reaction of protonated hydroxylamine and acetic acid has been focused on the most abundant products, namely, CH3CONH2+OH, CH3COONH3+, and CH3C(OH)+ONH2, obtained from a previous chemical dynamics simulations study. From this analysis we found that even if the reactions of formation of the CH3COONH3+ and the CH3C(OH)+ONH2 isomers are exothermic processes, significant activation barriers were found in the paths leading to these products. The only exothermic process (ΔE = −23.9 kcal mol–1 at the CCSD(T) level) with no net activation barrier was initiated by the high-energy isomer of protonated hydroxylamine, which leads to the CH3CONH2+OH isomer. Therefore, the formation of this isomer could be feasible under interstellar conditions from the reaction of the less stable isomer of protonated hydroxylamine and acetic acid. In addition, an analysis of their neutral counterparts, with [H5C2O2N] molecular formula, has been carried out. The relevant spectroscopic parameters for [H6C2O2N]+ and [H5C2O2N] isomers that could help in their laboratory or astronomical detection, by radioastronomy or infrared spectroscopy, are reported.
    Materias (normalizadas)
    Astrochemistry
    Astroquímica
    Palabras Clave
    Interstellar medium
    Medio interestelar
    Interstellar molecules
    Moléculas interestelares
    Interstellar medium structure
    Estructura del medio interestelar
    ISSN
    2472-3452
    Revisión por pares
    SI
    DOI
    10.1021/acsearthspacechem.9b00053
    Patrocinador
    Ministerio de Economía, Industria y Competitividad ( grant AYA2017-87515-P)
    Junta de Castilla y León (Grant VA010G18)
    Ministerio de Ciencia, Innovación y Universidades (Predoctoral FPU Grant FPU17/02987)
    Version del Editor
    https://pubs.acs.org/doi/10.1021/acsearthspacechem.9b00053
    Propietario de los Derechos
    © 2019 American Chemical Society
    Idioma
    eng
    URI
    http://uvadoc.uva.es/handle/10324/38287
    Tipo de versión
    info:eu-repo/semantics/acceptedVersion
    Derechos
    openAccess
    Aparece en las colecciones
    • DEP63 - Artículos de revista [322]
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    Universidad de Valladolid

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