Atmospheric reaction of chlorine radical and cyclic amide: A theoretical approach
Küçük Resim Yok
Tarih
2024
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The 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.
Açıklama
Anahtar Kelimeler
N -Methyl-2-Pyrrolidinone, H -Abstraction, Dft, Cbs-Qb3, Kinetics
Kaynak
Computational and Theoretical Chemistry
WoS Q Değeri
N/A
Scopus Q Değeri
Q3
Cilt
1234
