Atmospheric reaction of chlorine radical and cyclic amide: A theoretical approach

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dc.authoriddirem, amani/0000-0002-6347-9173
dc.contributor.authorSamai, Salima
dc.contributor.authorFerhati, Azedine
dc.contributor.authorDirem, Amani
dc.contributor.authorParlak, Cemal
dc.date.accessioned2024-08-31T07:49:44Z
dc.date.available2024-08-31T07:49:44Z
dc.date.issued2024
dc.departmentEge Üniversitesien_US
dc.description.abstractThe atmosphere is considered a chemical reactor where many chemical reactions occur. Theoretical investigations are useful for understanding the mechanisms involved in the reaction with atmospheric radicals. Density functional theory (DFT) with B3LYP, CBS-QB3 and G3B3 methods were used to investigate the reactivity, mechanism and structure-reactivity relationship as well as the kinetics of N-methyl-2-pyrrolidinone (NMP) reaction with chlorine. Furthermore, the Rice-Ramsperger-Kassel-Marcus (RRKM) theory was employed to compute the rate constants. This study provides rate coefficients and a detailed H -abstraction mechanism for the reaction of chlorine with NMP. Kinetic and mechanistic results showed that the mechanism of this reaction goes with small barriers through H -atom transfer from the -N-CH3 group and -CH2- adjacent to the -N-CH3 site within a branching ratio slightly in favour of the -N-CH3 site.en_US
dc.description.sponsorshipMinistry of Higher Education and Scientific Research MESRS; Abbes Laghrour University of Khenchela (Algeria)en_US
dc.description.sponsorshipThe authors acknowledge the fund of the Ministry of Higher Education and Scientific Research MESRS and Abbes Laghrour University of Khenchela (Algeria) . SS would like to gratefully thank Pr. Chakir Abdelkhaleq from GSMA Reims -France.en_US
dc.identifier.doi10.1016/j.comptc.2024.114527
dc.identifier.issn2210-271X
dc.identifier.issn1872-7999
dc.identifier.scopus2-s2.0-85186721796en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttps://doi.org/10.1016/j.comptc.2024.114527
dc.identifier.urihttps://hdl.handle.net/11454/104979
dc.identifier.volume1234en_US
dc.identifier.wosWOS:001204401100001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofComputational and Theoretical Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.snmz20240831_Uen_US
dc.subjectN -Methyl-2-Pyrrolidinoneen_US
dc.subjectH -Abstractionen_US
dc.subjectDften_US
dc.subjectCbs-Qb3en_US
dc.subjectKineticsen_US
dc.titleAtmospheric reaction of chlorine radical and cyclic amide: A theoretical approachen_US
dc.typeArticleen_US

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