Ion-molecule routes towards cycles in TMC-1. An automated study of the C2H4 + CH2CCH+ reaction

10 pages, 9 figures, 1 table

Detalhes bibliográficos
Autores: Mallo, María, Agúndez, Marcelino, Cabezas, Carlos, Roncero, Octavio, Cernicharo, José, Molpeceres, Germán
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2025
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/417838
Acesso em linha:http://hdl.handle.net/10261/417838
http://arxiv.org/abs/2510.27501v1
Access Level:acceso abierto
Palavra-chave:Astrochemistry
ISM: individual objects: TMC-1
ISM: molecules
Methods: numerical
astronomy
Astrophysics
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repository_id_str
spelling Ion-molecule routes towards cycles in TMC-1. An automated study of the C2H4 + CH2CCH+ reactionMallo, MaríaAgúndez, MarcelinoCabezas, CarlosRoncero, OctavioCernicharo, JoséMolpeceres, GermánAstrochemistryISM: individual objects: TMC-1ISM: moleculesMethods: numericalastronomyAstrophysics10 pages, 9 figures, 1 tableCyclopentadiene (c-C5H6) is considered a key molecule in the formation of polycyclic aromatic hydrocarbons (PAHs) in the interstellar medium (ISM). The synthesis of PAHs from simpler precursors is known as the "bottom-up" theory, which, so far, has been dominated by reactions between organic radicals. However, this mechanism struggles to account for the origin of the smallest cycles themselves. Ion-molecule reactions emerge as promising alternative pathways to explain the formation of these molecules. In the present work, we investigate the reaction network of the main ionic precursor of cyclopentadiene c-C5H7+ . To this end, we establish an integrated protocol that combines astrochemical modelling to identify viable formation routes under cold interstellar medium conditions, automated reaction path search and kinetic simulations to obtain accurate descriptions of the reaction pathways and reliable rate constants. In particular, we examine the reaction between ethylene (C2H4) and the linear propargyl cation (CH2CCH+). Our results reveal that the formation of c-C5H7+ by radiative association turns out to be inefficient, contrary to our initial expectations. Instead, the system predominantly evolves through bimolecular channels yielding c-C5H5+ and CH3CCH2+ with the formation of c-C5H5+ offering new insights into reactivity that supports molecular growth in the ISM.G.M. acknowledges the support of the grant RYC2022-035442-I funded by MCIU/AEI/10.13039/501100011033 and ESF+. G.M. also received support from project 20245AT016 (Proyectos Intramurales CSIC). We acknowledge the computational resources provided by the DRAGO computer cluster managed by SGAI-CSIC, and the Galician Supercomputing Center (CESGA). The supercomputer FinisTerrae III and its permanent data storage system have been funded by the Spanish Ministry of Science and Innovation, the Galician Government and the European Regional Development Fund (ERDF). M.A., C.C. and J.C. acknowledge funding support from the Ministerio de Ciencia, Innovación y Universidades through project PID2023-147545NB-I00, M.M., G.M. and O.R. through the project PID2024-156686NB-I00 and O.R. through the project PID2021-122549NB-C21Peer reviewedEDP SciencesMinisterio de Ciencia, Innovación y Universidades (España)Consejo Superior de Investigaciones Científicas (España)CSIC - Secretaría General Adjunta de Informática (SGAI)Centro de Supercomputación de GaliciaXunta de GaliciaMallo, María [0009-0004-0023-8315]Agúndez, Marcelino [0000-0003-3248-3564]Cabezas, Carlos [0000-0002-1254-7738]Roncero, Octavio [0000-0002-8871-4846]Cernicharo, José [0000-0002-3518-2524]Molpeceres, Germán [0000-0001-8803-8684]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202620262025info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/417838http://arxiv.org/abs/2510.27501v1reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI//RYC2022-035442-Iinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2023-147545NB-I00info:eu-repo/grantAgreement/AEI//PID2024-156686NB-I00info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-122549NB-C21https://doi.org/10.1051/0004-6361/202557647Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/4178382026-05-22T06:33:51Z
dc.title.none.fl_str_mv Ion-molecule routes towards cycles in TMC-1. An automated study of the C2H4 + CH2CCH+ reaction
title Ion-molecule routes towards cycles in TMC-1. An automated study of the C2H4 + CH2CCH+ reaction
spellingShingle Ion-molecule routes towards cycles in TMC-1. An automated study of the C2H4 + CH2CCH+ reaction
Mallo, María
Astrochemistry
ISM: individual objects: TMC-1
ISM: molecules
Methods: numerical
astronomy
Astrophysics
title_short Ion-molecule routes towards cycles in TMC-1. An automated study of the C2H4 + CH2CCH+ reaction
title_full Ion-molecule routes towards cycles in TMC-1. An automated study of the C2H4 + CH2CCH+ reaction
title_fullStr Ion-molecule routes towards cycles in TMC-1. An automated study of the C2H4 + CH2CCH+ reaction
title_full_unstemmed Ion-molecule routes towards cycles in TMC-1. An automated study of the C2H4 + CH2CCH+ reaction
title_sort Ion-molecule routes towards cycles in TMC-1. An automated study of the C2H4 + CH2CCH+ reaction
dc.creator.none.fl_str_mv Mallo, María
Agúndez, Marcelino
Cabezas, Carlos
Roncero, Octavio
Cernicharo, José
Molpeceres, Germán
author Mallo, María
author_facet Mallo, María
Agúndez, Marcelino
Cabezas, Carlos
Roncero, Octavio
Cernicharo, José
Molpeceres, Germán
author_role author
author2 Agúndez, Marcelino
Cabezas, Carlos
Roncero, Octavio
Cernicharo, José
Molpeceres, Germán
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia, Innovación y Universidades (España)
Consejo Superior de Investigaciones Científicas (España)
CSIC - Secretaría General Adjunta de Informática (SGAI)
Centro de Supercomputación de Galicia
Xunta de Galicia
Mallo, María [0009-0004-0023-8315]
Agúndez, Marcelino [0000-0003-3248-3564]
Cabezas, Carlos [0000-0002-1254-7738]
Roncero, Octavio [0000-0002-8871-4846]
Cernicharo, José [0000-0002-3518-2524]
Molpeceres, Germán [0000-0001-8803-8684]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Astrochemistry
ISM: individual objects: TMC-1
ISM: molecules
Methods: numerical
astronomy
Astrophysics
topic Astrochemistry
ISM: individual objects: TMC-1
ISM: molecules
Methods: numerical
astronomy
Astrophysics
description 10 pages, 9 figures, 1 table
publishDate 2025
dc.date.none.fl_str_mv 2025
2026
2026
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/417838
http://arxiv.org/abs/2510.27501v1
url http://hdl.handle.net/10261/417838
http://arxiv.org/abs/2510.27501v1
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI//RYC2022-035442-I
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2023-147545NB-I00
info:eu-repo/grantAgreement/AEI//PID2024-156686NB-I00
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-122549NB-C21
https://doi.org/10.1051/0004-6361/202557647
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv EDP Sciences
publisher.none.fl_str_mv EDP Sciences
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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