Exclusive roaming mechanism for the Cl + C₂H₂→C₂H + HCl bimolecular reaction.

ABSTRACT: The conventional understanding of bimolecular reactions, which either proceed directly via well-defined transition states or pass through potential energy wells, is well-established. However, increasing attention and interest have been drawn to nontraditional reaction pathways, such as roaming mechanisms. Here, full-dimensional dynamics simulations on a machine learning-based potential energy surface reveal that the Cl + C₂H₂→C₂H+HCl reaction is dominated by two roaming mechanisms-Cl-roaming and H-roaming-rather than direct abstraction. In Cl-roaming, a transient C₂H₂Cl adduct forms, allowing Cl to roam and abstract H. In H-roaming, a detached H atom migrates and abstracts Cl. These pathways account for nearly 100% of the total yield,

SUBMITTER: Bai Y 

PROVIDER: S-EPMC11923139 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature