Substituent and Ring-Number Effects on the Kinetics of PAH + OH Reactions: A QSAR-DOE Approach with Tunneling Corrections.

ABSTRACT: The reactions of hydrogen transfer by hydroxyl radicals involving polycyclic aromatic hydrocarbons (PAH) are important, because these compounds contribute to environmental pollution and negatively affect human health. Hydroxyl radicals play a key role in atmospheric processes. This study analyzed the influence of the substituent and the number of aromatic rings in the compound on the kinetics of the hydrogen-transfer reaction. This work proposes for the first time a quantitative structure-activity relationship-based statistical framework combining design of experiments and tunneling corrections to predict PAH + ·OH kinetics. The main objective of this research was to identify which molecular features and substituent effects most strongly govern tunneling and reactivity, thereby enabling th

SUBMITTER: Parzych C 

PROVIDER: S-EPMC12843667 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature