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Data of chemical composition of the particles from OH-initiated oxidation of 1,3,5-trimethylbenzene.

ABSTRACT: This paper presents the data of chemical composition of the particles from OH oxidation reaction of 1,3,5-trimethylbenzene (1,3,5-TMB). The particle-phase compositions are measured on-line by using a vacuum ultraviolet (VUV) photoionization aerosol mass spectrometer. The assignments of the major peaks of photoionization mass spectrum, as well as their molecular structures, are presented. The optimized structures of the reactants, intermediates and transition states involved in the reaction of the bicyclic peroxy radical with HO₂ are shown. The reaction routes of the OH-initiated oxidation of the deuterated 1,3,5-TMB sample are also calculated and displayed for comparison. The data presented here is related to the paper "Direct observation of the particle-phase bicyclic products from OH-initiated oxidation of 1,3,5-trimethylbenzene under NOx-free conditions" by Lin et al. (2022).

SUBMITTER: Lin X

PROVIDER: S-EPMC9046620 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature

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Data of chemical composition of the particles from OH-initiated oxidation of 1,3,5-trimethylbenzene.

Lin Xiaoxiao X Tang Xiaofeng X Wen Zuoying Z Long Bo B Fittschen Christa C Gu Xuejun X Zhang Yang Y Zhang Weijun W

Data in brief 20220411

This paper presents the data of chemical composition of the particles from OH oxidation reaction of 1,3,5-trimethylbenzene (1,3,5-TMB). The particle-phase compositions are measured on-line by using a vacuum ultraviolet (VUV) photoionization aerosol mass spectrometer. The assignments of the major peaks of photoionization mass spectrum, as well as their molecular structures, are presented. The optimized structures of the reactants, intermediates and transition states involved in the reaction of th ...[more]

PMID: 35496493

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Project description:C5- and C6- 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. The transformations of GLVs are a potential source of SOA components through photo-oxidation processes occurring in the atmospheric aqueous phase. 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 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). 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 LC-HRMS analysis confirmed the presence of a new carbonyl product with the molecular formula C6H10O2, which probably bears the hydroxyhexenal or hydroxyhexenone structure. 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. DFT calculations highlighted the importance of the hydrogen abstraction pathway leading to the new product C6H10O2. 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). The unknown product of molecular formula C6H10O2 has higher HLC and lower VP than the parent GLV and thus has potential to remain in the aqueous phase leading to possible aqueous SOA formation. Other observed carbonyl products are likely first stage oxidation products and precursors of aged SOA.

Dataset Information

Data of chemical composition of the particles from OH-initiated oxidation of 1,3,5-trimethylbenzene.

Publications

Data of chemical composition of the particles from OH-initiated oxidation of 1,3,5-trimethylbenzene.

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