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

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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.