Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T = 11.7-177.5 K) and computational (T = 10-400 K) kinetic study

15 pags., 9 figs., 6 tabs. -- This article is part of the themed collection: Molecular Dynamics in the Gas Phase

Detalles Bibliográficos
Autores: González, Daniel, Canosa, André, Martínez-Núñez, Emilio, Fernández-Ramos, Antonio, Ballesteros, Bernabé, Agúndez, Marcelino, Cernicharo, José, Jiménez, Elena
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2024
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/359590
Acceso en línea:http://hdl.handle.net/10261/359590
Access Level:acceso abierto
id ES_77bbfe54be3e30c2b2cb0b4f4f2c74c7
oai_identifier_str oai:digital.csic.es:10261/359590
network_acronym_str ES
network_name_str España
repository_id_str
dc.title.none.fl_str_mv Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T = 11.7-177.5 K) and computational (T = 10-400 K) kinetic study
title Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T = 11.7-177.5 K) and computational (T = 10-400 K) kinetic study
spellingShingle Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T = 11.7-177.5 K) and computational (T = 10-400 K) kinetic study
González, Daniel
title_short Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T = 11.7-177.5 K) and computational (T = 10-400 K) kinetic study
title_full Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T = 11.7-177.5 K) and computational (T = 10-400 K) kinetic study
title_fullStr Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T = 11.7-177.5 K) and computational (T = 10-400 K) kinetic study
title_full_unstemmed Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T = 11.7-177.5 K) and computational (T = 10-400 K) kinetic study
title_sort Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T = 11.7-177.5 K) and computational (T = 10-400 K) kinetic study
dc.creator.none.fl_str_mv González, Daniel
Canosa, André
Martínez-Núñez, Emilio
Fernández-Ramos, Antonio
Ballesteros, Bernabé
Agúndez, Marcelino
Cernicharo, José
Jiménez, Elena
author González, Daniel
author_facet González, Daniel
Canosa, André
Martínez-Núñez, Emilio
Fernández-Ramos, Antonio
Ballesteros, Bernabé
Agúndez, Marcelino
Cernicharo, José
Jiménez, Elena
author_role author
author2 Canosa, André
Martínez-Núñez, Emilio
Fernández-Ramos, Antonio
Ballesteros, Bernabé
Agúndez, Marcelino
Cernicharo, José
Jiménez, Elena
author2_role author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia e Innovación (España)
Junta de Castilla y León
Universidad de Castilla La Mancha
Centro de Supercomputación de Galicia
Université de Rennes 1
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
description 15 pags., 9 figs., 6 tabs. -- This article is part of the themed collection: Molecular Dynamics in the Gas Phase
publishDate 2024
dc.date.none.fl_str_mv 2024
2024
2024
2024
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/10261/359590
url http://hdl.handle.net/10261/359590
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#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-113936GB-I00
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-107307RB-I00
http://dx.doi.org/10.1039/d3cp04944b
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Royal Society of Chemistry (UK)
publisher.none.fl_str_mv Royal Society of Chemistry (UK)
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
_version_ 1869411143749992448
spelling Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T = 11.7-177.5 K) and computational (T = 10-400 K) kinetic studyGonzález, DanielCanosa, AndréMartínez-Núñez, EmilioFernández-Ramos, AntonioBallesteros, BernabéAgúndez, MarcelinoCernicharo, JoséJiménez, Elena15 pags., 9 figs., 6 tabs. -- This article is part of the themed collection: Molecular Dynamics in the Gas PhaseAcetonitrile (CHCN) is present in the interstellar medium (ISM) in a variety of environments. However, at the ultracold temperatures of the ISM, radical-molecule reactions are not widely investigated because of the experimental handicap of getting organic molecules in the gas phase by conventional techniques. The CRESU (French acronym for Reaction Kinetics in a Uniform Supersonic Flow) technique solves this problem. For this reason, we present in this work the kinetic study of the gas-phase reaction of CHCN with one of the most ubiquitous radicals, the hydroxyl (OH) radical, as a function of temperature (11.7-177.5 K). The kinetic technique employed to investigate the CHCN + OH reaction was the pulsed laser photolysis-laser induced fluorescence. The rate coefficient for this reaction k(T) has been observed to drastically increase from 177.5 K to 107.0 K (about 2 orders of magnitude), while the increase in k(T) from 107.0 K to 11.7 K was milder (around 4 times). The temperature dependent expressions for k(T) are provided in the two distinct T-ranges, excluding the upper limit obtained for k(177.5 K): In addition, the rate coefficients estimated by the canonical competitive unified statistical (CCUS) theory show a similar behaviour to the experimental results, when evaluated within the high-pressure limit. This is consistent with the experimentally observed independence of k(T) with total gas density at selected temperatures. Astrochemical networks, such as the KIDA database or UMIST, do not include the CHCN + OH reaction as a potential depletion process for acetonitrile in the ISM because the current studies predict very low rate coefficients at IS temperatures. According to the model (T = 10 K), the impact of the titled reaction on the abundances of CHCN appears to be negligible in dark molecular clouds of the ISM (∼1% of the total depletion reactions included in UMIST network). With respect to the potential formation of the CHCN radical in those environments, even in the most favourable scenario, where this radical could be formed in a 100% yield from the CHCN + OH reaction, this route would only contribute around 2% to the current assumed formation routes by the UMIST network.This work has been supported by the Spanish Ministry of Science and Innovation (MICINN) through CHEMLIFE project (grant PID2020-113936GB-I00), by the regional government of Castilla-La Mancha and the European Regional Development Fund (ERDF) through CINEMOL project (grant SBPLY/19/180501/000052), and by the University of Castilla-La Mancha – UCLM (2022-GRIN-34143) also co-funded by ERDF. This work was partially supported by the Consellerıa de Cultura, Educacion e Ordenacion Universitaria (Centro singular de investigacion de Galicia acreditacion 2019-2022, ED431G 2019/03 and Grupo de referencia competitiva ED431C 2021/40) and ERDF, and the Spanish MICINN through the Grant #PID2019-107307RB-I00. AFR and EMN thank the Centro de Supercomputacion de Galicia (CESGA) for the use of their computational facilities. D. Gonza´lez also acknowledges UCLM (Plan Propio de Investigacio´n) for funding his contract during the performance of this investigation. AC is grateful to the University of Rennes for supporting his stay at UCLM under its International Action programmeRoyal Society of Chemistry (UK)Ministerio de Ciencia e Innovación (España)Junta de Castilla y LeónUniversidad de Castilla La ManchaCentro de Supercomputación de GaliciaUniversité de Rennes 1Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2024202420242024info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/359590reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-113936GB-I00info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-107307RB-I00http://dx.doi.org/10.1039/d3cp04944bSíinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3595902026-05-22T06:33:51Z
score 15,811543

Similares en LA Referencia