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

Yuyao Bai, Yan-Lin Fu, Jianjun Qi, Lijie Liu, Xiaoxiao Lu, Yong-Chang Han, Dong H. Zhang and Bina Fu ()
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Yuyao Bai: Dalian University of Technology
Yan-Lin Fu: Chinese Academy of Sciences
Jianjun Qi: Dalian University of Technology
Lijie Liu: Chinese Academy of Sciences
Xiaoxiao Lu: Chinese Academy of Sciences
Yong-Chang Han: Dalian University of Technology
Dong H. Zhang: Chinese Academy of Sciences
Bina Fu: Chinese Academy of Sciences

Nature Communications, 2025, vol. 16, issue 1, 1-9

Abstract: 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, exhibiting distinct energy and angular distributions. These findings challenge the traditional view of the bimolecular reaction with conventional transition states, emphasizing the importance of considering nontraditional pathways in reaction dynamics studies for accurate rate constant predictions and mechanistic insights.

Date: 2025
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DOI: 10.1038/s41467-025-58121-w

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