Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other C6-membered rings

We present the systematic exploration of various potential energy surfaces for systems with C6H6–x (x = 0, 1, 2, or 3) empirical formula using an automatic search approach. The primary objective of this study is to identify reaction pathways that lead to the creation of benzene, o-benzyne, and other...

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Authors: Castiñeira Reis, Marta, Martínez Núñez, Emilio, Fernández Ramos, Antonio
Format: article
Publication Date:2024
Country:España
Institution:Universidad de Santiago de Compostela (USC)
Repository:Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
Language:English
OAI Identifier:oai:minerva.usc.gal:10347/38248
Online Access:https://hdl.handle.net/10347/38248
Access Level:Open access
Keyword:C6-membered rings
Benzene
Barrierless reactions
2307 Química física
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spelling Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other C6-membered ringsCastiñeira Reis, MartaMartínez Núñez, EmilioFernández Ramos, AntonioC6-membered ringsBenzeneBarrierless reactions2307 Química físicaWe present the systematic exploration of various potential energy surfaces for systems with C6H6–x (x = 0, 1, 2, or 3) empirical formula using an automatic search approach. The primary objective of this study is to identify reaction pathways that lead to the creation of benzene, o-benzyne, and other rings. These pathways initiate with a barrierless recombination reaction and involve subsequent isomerization reactions with submerged transition states until the final product is reached. The reported reaction profiles are consistent with the existing conditions in the interstellar medium if the hot complex formed can cool down through radiative relaxation. Recent studies on the deactivation of polyaromatic hydrocarbons (PAHs) support the possibility of these reactions taking place. The C6-membered rings are considered precursors of PAHs, and our focus is on identifying pathways originating from the barrierless recombination of reactive molecules known to exist in the interstellar medium, with potential implications in other environments.American Association for the Advancement of ScienceUniversidade de Santiago de Compostela. Centro de Investigación en Química Biolóxica e Materiais Moleculares (CiQUS)Universidade de Santiago de Compostela. Departamento de Química Física20242024-11-1120242024-11-11journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/10347/38248reponame:Minerva. Repositorio Institucional de la Universidad de Santiago de Compostelainstname:Universidad de Santiago de Compostela (USC)InglésengAgencia Estatal de Investigación http://dx.doi.org/10.13039/501100011033 Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020 PID2019-107307RB-I00 SIMULACION DE BIOCOMBUSTIBLES Y ADITIVOS DE GASOLINAopen accesshttp://purl.org/coar/access_right/c_abf2© 2024 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution License 4.0 (CC BY).http://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:minerva.usc.gal:10347/382482026-06-15T12:47:27Z
dc.title.none.fl_str_mv Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other C6-membered rings
title Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other C6-membered rings
spellingShingle Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other C6-membered rings
Castiñeira Reis, Marta
C6-membered rings
Benzene
Barrierless reactions
2307 Química física
title_short Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other C6-membered rings
title_full Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other C6-membered rings
title_fullStr Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other C6-membered rings
title_full_unstemmed Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other C6-membered rings
title_sort Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other C6-membered rings
dc.creator.none.fl_str_mv Castiñeira Reis, Marta
Martínez Núñez, Emilio
Fernández Ramos, Antonio
author Castiñeira Reis, Marta
author_facet Castiñeira Reis, Marta
Martínez Núñez, Emilio
Fernández Ramos, Antonio
author_role author
author2 Martínez Núñez, Emilio
Fernández Ramos, Antonio
author2_role author
author
dc.contributor.none.fl_str_mv Universidade de Santiago de Compostela. Centro de Investigación en Química Biolóxica e Materiais Moleculares (CiQUS)
Universidade de Santiago de Compostela. Departamento de Química Física
dc.subject.none.fl_str_mv C6-membered rings
Benzene
Barrierless reactions
2307 Química física
topic C6-membered rings
Benzene
Barrierless reactions
2307 Química física
description We present the systematic exploration of various potential energy surfaces for systems with C6H6–x (x = 0, 1, 2, or 3) empirical formula using an automatic search approach. The primary objective of this study is to identify reaction pathways that lead to the creation of benzene, o-benzyne, and other rings. These pathways initiate with a barrierless recombination reaction and involve subsequent isomerization reactions with submerged transition states until the final product is reached. The reported reaction profiles are consistent with the existing conditions in the interstellar medium if the hot complex formed can cool down through radiative relaxation. Recent studies on the deactivation of polyaromatic hydrocarbons (PAHs) support the possibility of these reactions taking place. The C6-membered rings are considered precursors of PAHs, and our focus is on identifying pathways originating from the barrierless recombination of reactive molecules known to exist in the interstellar medium, with potential implications in other environments.
publishDate 2024
dc.date.none.fl_str_mv 2024
2024-11-11
2024
2024-11-11
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/10347/38248
url https://hdl.handle.net/10347/38248
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv Agencia Estatal de Investigación http://dx.doi.org/10.13039/501100011033 Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020 PID2019-107307RB-I00 SIMULACION DE BIOCOMBUSTIBLES Y ADITIVOS DE GASOLINA
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
http://creativecommons.org/licenses/by/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Association for the Advancement of Science
publisher.none.fl_str_mv American Association for the Advancement of Science
dc.source.none.fl_str_mv reponame:Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
instname:Universidad de Santiago de Compostela (USC)
instname_str Universidad de Santiago de Compostela (USC)
reponame_str Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
collection Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869421231938207744
score 15,812429

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