Formation of Protonated Glycine Isomers in the Interstellar Medium

Producción Científica

Detalles Bibliográficos
Autores: Sanz Novo, Miguel, Largo Cabrerizo, Antonio, Redondo Cristóbal, María del Pilar, Barrientos Benito, María Carmen
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2019
País:España
Institución:Universidad de Valladolid
Repositorio:UVaDOC. Repositorio Documental de la Universidad de Valladolid
OAI Identifier:oai:uvadoc.uva.es:10324/38287
Acceso en línea:https://doi.org/10.1021/acsearthspacechem.9b00053
http://uvadoc.uva.es/handle/10324/38287
Access Level:acceso abierto
Palabra clave:Astrochemistry
Astroquímica
Interstellar medium
Medio interestelar
Interstellar molecules
Moléculas interestelares
Interstellar medium structure
Estructura del medio interestelar
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spelling Formation of Protonated Glycine Isomers in the Interstellar MediumSanz Novo, MiguelLargo Cabrerizo, AntonioRedondo Cristóbal, María del PilarBarrientos Benito, María CarmenAstrochemistryAstroquímicaInterstellar mediumMedio interestelarInterstellar moleculesMoléculas interestelaresInterstellar medium structureEstructura del medio interestelarProducción CientíficaA 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.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)ACS Publications2019info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://doi.org/10.1021/acsearthspacechem.9b00053http://uvadoc.uva.es/handle/10324/38287reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolidinstname:Universidad de ValladolidIngléshttps://pubs.acs.org/doi/10.1021/acsearthspacechem.9b00053info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/4.0/oai:uvadoc.uva.es:10324/382872026-06-13T12:44:47Z
dc.title.none.fl_str_mv Formation of Protonated Glycine Isomers in the Interstellar Medium
title Formation of Protonated Glycine Isomers in the Interstellar Medium
spellingShingle Formation of Protonated Glycine Isomers in the Interstellar Medium
Sanz Novo, Miguel
Astrochemistry
Astroquímica
Interstellar medium
Medio interestelar
Interstellar molecules
Moléculas interestelares
Interstellar medium structure
Estructura del medio interestelar
title_short Formation of Protonated Glycine Isomers in the Interstellar Medium
title_full Formation of Protonated Glycine Isomers in the Interstellar Medium
title_fullStr Formation of Protonated Glycine Isomers in the Interstellar Medium
title_full_unstemmed Formation of Protonated Glycine Isomers in the Interstellar Medium
title_sort Formation of Protonated Glycine Isomers in the Interstellar Medium
dc.creator.none.fl_str_mv Sanz Novo, Miguel
Largo Cabrerizo, Antonio
Redondo Cristóbal, María del Pilar
Barrientos Benito, María Carmen
author Sanz Novo, Miguel
author_facet Sanz Novo, Miguel
Largo Cabrerizo, Antonio
Redondo Cristóbal, María del Pilar
Barrientos Benito, María Carmen
author_role author
author2 Largo Cabrerizo, Antonio
Redondo Cristóbal, María del Pilar
Barrientos Benito, María Carmen
author2_role author
author
author
dc.subject.none.fl_str_mv Astrochemistry
Astroquímica
Interstellar medium
Medio interestelar
Interstellar molecules
Moléculas interestelares
Interstellar medium structure
Estructura del medio interestelar
topic Astrochemistry
Astroquímica
Interstellar medium
Medio interestelar
Interstellar molecules
Moléculas interestelares
Interstellar medium structure
Estructura del medio interestelar
description Producción Científica
publishDate 2019
dc.date.none.fl_str_mv 2019
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://doi.org/10.1021/acsearthspacechem.9b00053
http://uvadoc.uva.es/handle/10324/38287
url https://doi.org/10.1021/acsearthspacechem.9b00053
http://uvadoc.uva.es/handle/10324/38287
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv https://pubs.acs.org/doi/10.1021/acsearthspacechem.9b00053
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv ACS Publications
publisher.none.fl_str_mv ACS Publications
dc.source.none.fl_str_mv reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolid
instname:Universidad de Valladolid
instname_str Universidad de Valladolid
reponame_str UVaDOC. Repositorio Documental de la Universidad de Valladolid
collection UVaDOC. Repositorio Documental de la Universidad de Valladolid
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.198674

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