Theoretical study on the homogeneous and heterogeneous oxidation reactions of Cis-3-hexenyl acetate initiated by ozone

Abstract

This study presented a comprehensive investigation of cis-3-hexenyl acetate (CHA) with ozone. Results showed that the initial major reaction pathway was the cycloaddition of carbon‑carbon double bond of CHA. The predominant Criegee intermediate (CI1) readily interacts with small molecules to form the final products. The total homogeneous degradation rate constant was calculated to be 3.56 × 10⁻¹⁷ cm³ molecules⁻¹ s⁻¹, which was consistent with experimental data. The toxicity results showed an overall decreasing trend. The SiO₂ and Al₂O₃ clusters serve as effective adsorbents that maintain the original reaction mechanism while modifying the reaction kinetics.