Atmospheric Impact of Ozonolysis Products from 2,5-Dihydrofuran

Furanoids are relevant atmospheric volatile organic compounds originating from sources like the degradation of conjugated dienes and increasing biomass burning. This study is focused on the atmospheric fate of products derived from the ozonolysis of 2,5-dihydrofuran (2,5-DHF). Considering the Criegee mechanism as a principal reaction pathway, two main stabilized Criegee Intermediates (sCI) are formed: the sCI <i>syn</i> and <i>anti</i> conformers. First, the global ozonolysis reaction rate was theoretically calculated, yielding a value of 1.7 × 10^-17 cm³ molecule^-1 s^-1 at the F12-CCSDT/cc-pVDZ-F12//M06-2<i>X</i>/6-311++G(3df,3pd) level of theory. This result shows excellent agreement with experimental data. The subsequent reactions of these sCI were investigated, including their unimolecular decompositions and bimolecular reactions with atmospheric water vapor. The main products formed in the presence of water are vinyl-hydroperoxide (VHP) and hydroxy-hydroperoxide (HHP) compounds. These products are atmospheric sources of OH radicals, H₂O₂, and different alkoxy radicals. Consequently, it can be concluded that the final products of ozonolysis of 2,5-DHF are potential sources of reactive species in the atmosphere.