Titre:	Kinetics of the reaction of chloromethane with cyano radical
Auteur(s):	Albernaz, Alessandra Ferreira Porto, Caio Moraes Morgon, Nelson Henrique
metadata.dc.identifier.orcid:	https://orcid.org/0000-0002-8258-8586 https://orcid.org/0000-0002-3180-8331 https://orcid.org/0000-0002-8349-8179
metadata.dc.contributor.affiliation:	Universidade Brasília, Instituto de Física Universidade Estadual de Campinas, Instituto de Química Universidade Estadual de Campinas, Instituto de Química
Assunto::	Cinética Clorometano Ciano Equações Constante de taxa
Date de publication:	9-déc-2022
Editeur:	Elsevier
Référence bibliographique:	ALBERNAZ, Alessandra Ferreira; PORTO, Caio Moraes; MORGON, Nelson Henrique. Kinetics of the reaction of chloromethane with cyano radical. Chemical Physics Letters, v. 812, e 140261, 2023. DOI: https://doi.org/10.1016/j.cplett.2022.140261. Disponível em: https://www.sciencedirect.com/science/article/pii/S0009261422009186?via%3Dihub. Acesso em: 08 jul. 2025.
Abstract:	Halocarbons play an important role in combustion and stratospheric chemistry and have been an active subject of many studies for a long time. The six reaction channels, between CH3Cl and CN, have been investigated at CCSD(T)/aug-cc-pVTZ//CASSCF(11,10)/6-311++g(2df,p) level of theory. Only two channels dominate noticeably in the temperature range of 298–1000 K. The calculated values of the rate constants to different temperatures are in good agreement with the available experiment data. This reaction has a rate constant of k = 3.50 × 10−10 T −0.5 exp(−7.50 kJ mol−1/RT) over the range 298–1000 K.
metadata.dc.description.unidade:	Instituto de Física (IF)
DOI:	https://doi.org/10.1016/j.cplett.2022.140261
Collection(s) :	Artigos publicados em periódicos e afins

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