Reaction of OH radicals with CH3NH2 in the gas phase: Experimental (11.7-177.5 K) and computed rate coefficients (10-1000 K)

dc.contributor.affiliationUniversidade de Santiago de Compostela. Centro de Investigación en Química Biolóxica e Materiais Moleculares (CiQUS)
dc.contributor.affiliationUniversidade de Santiago de Compostela. Departamento de Química Física
dc.contributor.authorGonzález Fernández, Daniel
dc.contributor.authorLema Saavedra, Anxo
dc.contributor.authorEspinosa, Sara
dc.contributor.authorMartínez Núñez, Emilio
dc.contributor.authorFernández Ramos, Antonio
dc.contributor.authorCanosa, André
dc.contributor.authorBallesteros Ruiz, Bernabé
dc.contributor.authorJiménez Martínez, Elena
dc.date.accessioned2026-01-15T08:29:54Z
dc.date.available2026-01-15T08:29:54Z
dc.date.issued2022-09-06
dc.description.abstractNitrogen-bearing molecules, like methylamine (CH3NH2), can be the building blocks of amino acids in the interstellar medium (ISM). At the ultralow temperatures of the ISM, it is important to know its gas-phase reactivity towards interstellar radicals and the products formed. In this work, the kinetics of the OH + CH3NH2 reaction was experimentally and theoretically investigated at low- and high-pressure limits (LPL and HPL) between 10 and 1000 K. Moreover, the CH2NH2 and CH3NH yields were computed in the same temperature range for both pressure regimes. A pulsed CRESU (French acronym for Reaction Kinetics in a Uniform Supersonic Flow) apparatus was employed to determine the rate coefficient, k(T), in the 11.7–177.5 K range. A drastic increase of k(T) when the temperature is lowered was observed in agreement with theoretical calculations, evaluated by the competitive canonical unified statistical (CCUS) theory, below 300 K in the LPL regime. The same trend was observed in the HPL regime below 350 K, but the theoretical k(T) values were higher than the experimental ones. Above 200 K, the calculated rate coefficients are improved with respect to previous computational studies and are in excellent agreement with the experimental literature data. In the LPL, the formation of CH3NH becomes largely dominant below ca. 100 K. Conversely, in the HPL regime, CH2NH2 is the only product below 100 K, whereas CH3NH becomes dominant at 298 K with a branching ratio similar to the one found in the LPL regime (≈70%). At T > 300 K, both reaction channels are competitive independently of the pressure regime
dc.description.peerreviewedSI
dc.description.sponsorshipThis work was supported by the Spanish Ministry of Science and Innovation (MICINN) through the CHEMLIFE project (Ref. PID2020-113936GB-I00), the regional government of Castilla-La Mancha through the CINEMOL project (Ref. SBPLY/19/180501/000052) and by the University of Castilla-La Mancha – UCLM (Ayudas para la financiación de actividades de investigación dirigidas a grupos (Ref: 2021-GRIN-31279). DG and SE also acknowledge UCLM (Plan Propio de Investigación) and CINEMOL project, respectively, for funding their contracts during the performance of this investigation. This work was partially supported by the Consellería de Cultura, Educación e Ordenación Universitaria (Centro singular de investigación de Galicia acreditación 2019-2022, ED431G 2019/03 and Grupo de referencia competitiva ED431C 2021/40) and the European Regional Development Fund (ERDF), and the Ministerio de Ciencia e Innovación through Grant #PID2019-107307RB-I00. ALS thanks Xunta de Galicia for financial support through a postdoctoral grant. AFR, EMN and ALS thank the Centro de Supercomputación de Galicia (CESGA) for the use of their computational facilities
dc.identifier.citationGonzález, D., Lema-Saavedra, A, Espinosa, S., Martínez-Núñez, E., Fernández-Ramos, A., Canosa, A., Ballesteros, B.,and Jiménez, E. Phys. Chem. Chem. Phys., 2022,24, 23593-23601
dc.identifier.doi10.1039/D2CP03414J
dc.identifier.essn1463-9084
dc.identifier.urihttps://hdl.handle.net/10347/45164
dc.journal.titlePhysical Chemistry Chemical Physics
dc.language.isoeng
dc.page.final23601
dc.page.initial23593
dc.publisherRoyal Society of Chemistry
dc.relation.projectIDinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-113936GB-I00/ES/QUIMICA INTERESTELAR RELEVANTE PARA EL ORIGEN DE LA VIDA
dc.relation.projectIDinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-107307RB-I00/ES/SIMULACION DE BIOCOMBUSTIBLES Y ADITIVOS DE GASOLINA
dc.relation.publisherversionhttps://doi.org/10.1039/D2CP03414J
dc.rights© the Owner Societies 2022
dc.rights.accessRightsopen access
dc.subjectOH radicals
dc.subjectNitrogen-bearing molecules
dc.subjectPressure regimes
dc.titleReaction of OH radicals with CH3NH2 in the gas phase: Experimental (11.7-177.5 K) and computed rate coefficients (10-1000 K)
dc.typejournal article
dc.type.hasVersionAM
dc.volume.number24
dspace.entity.typePublication
relation.isAuthorOfPublication957dcd19-3877-41da-b3c1-3b8f39c6001e
relation.isAuthorOfPublication05dd0c72-93c9-4813-a85c-dbd7ae83f9b2
relation.isAuthorOfPublication96b5fca4-83a3-4e56-97f0-416e7e786445
relation.isAuthorOfPublication.latestForDiscovery05dd0c72-93c9-4813-a85c-dbd7ae83f9b2

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