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Theoretical study on the atmospheric oxidation reaction of 2-furanaldehyde initiated by NO3 radicals

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Abstract Furanaldehydes have raised environmental attention due to their large emission and high potential to generate secondary organic aerosol. In this study, the removal process of 2-furanaldehyde initiated by NO3… Click to show full abstract

Abstract Furanaldehydes have raised environmental attention due to their large emission and high potential to generate secondary organic aerosol. In this study, the removal process of 2-furanaldehyde initiated by NO3 in gas phase was investigated by quantum chemical calculations. The overall rate constant for trans-2-furanaldehyde initiated by NO3 is 1.04 × 10−12 cm3 molecule−1 s−1 at 298 K and 1 atm. The atmospheric lifetime of 2-furanaldehyde with NO3 is estimated to be 0.53 h. This study indicates that the night-time reactions of 2-furanaldehyde with NO3 could contribute to the oxidative capacity of the atmosphere, secondary organic aerosol formation and new particle formation.

Keywords: theoretical study; furanaldehyde initiated; initiated no3; study atmospheric

Journal Title: Chemical Physics Letters
Year Published: 2019

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