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Ab Initio Kinetics of Pyrene + OH Reaction: A Revisited Study | Synapse

January 14, 2026

Ab Initio Kinetics of Pyrene + OH Reaction: A Revisited Study

Key Points

To theoretically investigate the kinetics of the pyrene + OH reaction.
Theoretical analysis of reaction kinetics using ab initio methods.
Identified the kinetics of the oxidation process initiated by OH.
Confirmed the carcinogenic nature of pyrene's reaction products.

Abstract

Pyrene is a compound belonging to the highly toxic class of polycyclic aromatic hydrocarbons and has carcinogenic properties; thus, the kinetics of its OH-initiated oxidation is theoretically investigated in a...

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Cite This Study

Mai et al. (Thu,) studied this question.

synapsesocial.com/papers/6966f31513bf7a6f02c00a5f https://doi.org/https://doi.org/10.1039/d5em00738k