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Molecular-Scale Mechanism of Sequential Reaction of Oxalic Acid with SO~3~: Potential Participator in Atmospheric Aerosol Nucleation by Ye Yang; Ling Liu; Huixian Wang; Xiuhui Zhang is a Chemistry article available to read on EtoBox.

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Recent research has shown the almost barrierless cycloaddition reaction of the carboxylic acid with one SO 3 to form products with group of -OSO 3 H, which can form stable clusters with the nucleation precursors through hydrogen bonds (Mackenzie et al., Science 2015, 349, 58). Oxalic acid (OA), the simplest and prevalent dicarboxylic acid, was selected as an example to clarify the possibility to react with two SO 3 sequentially and the nucleation potential of products. The results indicate that OA can sequentially react with two SO 3 through low reaction barriers to form the primary product (oxalic sulfuric anhydride (OSA)) and the secondary product (oxalic disulfuric anhydride (ODSA)). Interactions between atmospheric nucleation precursors and OSA, ODSA, or OA are in the order of ODSA > OSA > OA through evaluating the stability of generated clusters by the topological, thermodynamics, and kinetic analysis, which implies generated products could be nucleation stabilizers with nucleation potential positively correlating with the number of -OSO 3 H. This reaction mechanism contributes to a comprehensive understanding of the reactivity of dicarboxylic acid in the polluted environment

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Author

Ye Yang; Ling Liu; Huixian Wang; Xiuhui Zhang

Publisher

American Chemical Society (ACS)

Published

2021

Language

EN

Field

Chemistry (Physical Sciences)