Benchmark Ab Initio Mapping of the F^- + CH₂ClI S_N2 and Proton-Abstraction Reactions.

ABSTRACT: The experimental and theoretical studies of gas-phase S_N2 reactions have significantly broadened our understanding of the mechanisms governing even the simplest chemical processes. These investigations have not only advanced our knowledge of reaction pathways but also provided critical insights into the fundamental dynamics of chemical systems. Nevertheless, in the case of the prototypical X^- + CH₃Y → Y^- + CH₃X [X, Y = F, Cl, Br, and I] S_N2 reactions, the effect of the additional halogenation of CH₃Y has not been thoroughly explored. Thus, here, we perform the first high-level ab initio characterization of the F^- + CH₂ClI S_N2 and proton-abstraction reactions utilizing the explicitl

SUBMITTER: Tasi DA 

PROVIDER: S-EPMC11647900 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature