Atmospheric Impact of Ozonolysis Products from 2,5-Dihydrofuran

Abstract

Furanoids are relevant atmospheric volatile organiccompounds originating from sources like the degradation ofconjugated dienes and increasing biomass burning. This study isfocused on the atmospheric fate of products derived from theozonolysis of 2,5-dihydrofuran (2,5-DHF). Considering theCriegee mechanism as a principal reaction pathway, two mainstabilized Criegee Intermediates (sCI) are formed: the sCI syn andanti conformers. First, the global ozonolysis reaction rate wastheoretically calculated, yielding a value of 1.7 × 10−17 cm3molecule−1 s−1 at the F12-CCSDT/cc-pVDZ-F12//M06-2X/6-311++G(3df,3pd) level of theory. This result shows excellentagreement with experimental data. The subsequent reactions ofthese 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 beconcluded that the final products of ozonolysis of 2,5-DHF are potential sources of reactive species in the atmosphere.