Amino acetaldehyde conformers: structure and spectroscopic properties

Producción Científica

Detalles Bibliográficos
Autores: Redondo Cristóbal, María del Pilar, Sanz Novo, Miguel, Largo Cabrerizo, Antonio, Barrientos Benito, María Carmen
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2020
País:España
Institución:Universidad de Valladolid
Repositorio:UVaDOC. Repositorio Documental de la Universidad de Valladolid
OAI Identifier:oai:uvadoc.uva.es:10324/42797
Acceso en línea:https://doi.org/10.1093/mnras/stz3561
http://uvadoc.uva.es/handle/10324/42797
Access Level:acceso abierto
Palabra clave:Astrobiología
Astroquímica
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spelling Amino acetaldehyde conformers: structure and spectroscopic propertiesRedondo Cristóbal, María del PilarSanz Novo, MiguelLargo Cabrerizo, AntonioBarrientos Benito, María CarmenAstrobiologíaAstroquímicaProducción CientíficaWe 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.Ministerio de Economía, Industria y Competitividad (Grant AYA2017-87515-P)Junta de Castilla y León (Ref. project VA010G18)Royal Astronomical Society2020info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://doi.org/10.1093/mnras/stz3561http://uvadoc.uva.es/handle/10324/42797reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolidinstname:Universidad de ValladolidIngléshttps://academic.oup.com/mnras/article-abstract/492/2/1827/5681404info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/4.0/oai:uvadoc.uva.es:10324/427972026-06-13T12:44:47Z
dc.title.none.fl_str_mv Amino acetaldehyde conformers: structure and spectroscopic properties
title Amino acetaldehyde conformers: structure and spectroscopic properties
spellingShingle Amino acetaldehyde conformers: structure and spectroscopic properties
Redondo Cristóbal, María del Pilar
Astrobiología
Astroquímica
title_short Amino acetaldehyde conformers: structure and spectroscopic properties
title_full Amino acetaldehyde conformers: structure and spectroscopic properties
title_fullStr Amino acetaldehyde conformers: structure and spectroscopic properties
title_full_unstemmed Amino acetaldehyde conformers: structure and spectroscopic properties
title_sort Amino acetaldehyde conformers: structure and spectroscopic properties
dc.creator.none.fl_str_mv Redondo Cristóbal, María del Pilar
Sanz Novo, Miguel
Largo Cabrerizo, Antonio
Barrientos Benito, María Carmen
author Redondo Cristóbal, María del Pilar
author_facet Redondo Cristóbal, María del Pilar
Sanz Novo, Miguel
Largo Cabrerizo, Antonio
Barrientos Benito, María Carmen
author_role author
author2 Sanz Novo, Miguel
Largo Cabrerizo, Antonio
Barrientos Benito, María Carmen
author2_role author
author
author
dc.subject.none.fl_str_mv Astrobiología
Astroquímica
topic Astrobiología
Astroquímica
description Producción Científica
publishDate 2020
dc.date.none.fl_str_mv 2020
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/10.1093/mnras/stz3561
http://uvadoc.uva.es/handle/10324/42797
url https://doi.org/10.1093/mnras/stz3561
http://uvadoc.uva.es/handle/10324/42797
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv https://academic.oup.com/mnras/article-abstract/492/2/1827/5681404
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 Royal Astronomical Society
publisher.none.fl_str_mv Royal Astronomical Society
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
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