Computational study on the mechanisms and kinetics of the CH₂BrO₂ + ClO reaction in the atmosphere.

ABSTRACT: The singlet and triplet potential energy surfaces for the CH₂BrO₂ + ClO reaction are studied at the CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p) level. CH₂BrO₂ is revealed to react with ClO through two kinds of mechanisms on the triplet potential energy surface (PES), namely, S_N2 displacement and H-abstraction, and the production of P3 (CHBrO₂ + HOCl) via H-abstraction is the dominant channel. Addition/elimination and S_N2 displacement mechanisms exist on the singlet PES and are more complicated. The RRKM calculations of the mechanism and product distribution in the CH₂BrO₂ + ClO reaction show that the stabilization of IM1 (CH₂BrOOOBr) is dominant at T ≤ 600 K, while the pathw

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC9055081 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature