Atmospheric relevance of the identified products was evaluated using a set of physical property data like Henry's law constant (HLC) and vapor pressure (VP). DFT calculations highlighted the importance of the hydrogen abstraction pathway leading to the new product C 6H 10O 2. Density functional theory (DFT)-based quantum calculations were used to evaluate the experimental data and obtain insight into the formation mechanism and structures of the identified oxidation products via the addition and hydrogen-abstraction pathways. The LC-HRMS analysis confirmed the presence of a new carbonyl product with the molecular formula C 6H 10O 2, which probably bears the hydroxyhexenal or hydroxyhexenone structure. Using carbonyl-targeted c-GC–MS analysis, we confirmed the presence of propionaldehyde, butyraldehyde, 1-penten-3-one, and 2-hexen-1-al in the reaction samples. The aqueous reaction samples were analyzed using advanced hyphenated mass spectrometry techniques: capillary gas chromatography mass spectrometry (c-GC–MS) and reversed-phase liquid chromatography high resolution mass spectrometry (LC-HRMS).
Here, we investigated the aqueous photo-oxidation products from three abundant GLVs (1-penten-3-ol, ( Z)-2-hexen-1-ol, and ( E)-2-hexen-1-al) induced by OH radicals, carried out in a photo-reactor under simulated solar conditions. The transformations of GLVs are a potential source of SOA components through photo-oxidation processes occurring in the atmospheric aqueous phase. C 5- and C 6- unsaturated oxygenated organic compounds emitted by plants under stress like cutting, freezing or drying, known as Green Leaf Volatiles (GLVs), may clear some of the existing uncertainties in secondary organic aerosol (SOA) budget.
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