Atmospheric Chemistry of Chloroprene Initiated by OH Radicals: Combined <i>Ab Initio</i>/DFT Calculations and Kinetics Analysis.

ABSTRACT: Chloroprene (CP; CH₂═C(Cl)-CH═CH₂) is a significant toxic airborne pollutant, often originating from anthropogenic activities. However, the environmental fate of CP is incompletely understood. High level CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ calculations combined with kinetic modeling were employed here to glean new insight into the reaction mechanism, energies, and kinetics of the reaction of CP with OH radical (^•OH). We report the energies of four different addition pathways and six different abstraction pathways. The ^•OH attack on the terminal C₁ atom of the =CH₂ group (which is directly attached to the =CCl moiety), leading to the formation of HOCH₂-^•C(Cl)-CH═CH₂, was found to be a majo

SUBMITTER: Arathala P 

PROVIDER: S-EPMC11492244 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature