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Formation mechanism of typical aromatic sulfuric anhydrides and their potential role in atmospheric nucleation process

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Journal of Environmental Sciences 2023年第1期123卷 54-64页

作者： Haijie Zhang Rui Gao Hong Li Yunfeng Li Yisheng Xu Fahe Chai State Key Laboratory of Environmental Criteria and Risk Assessment Chinese Research Academy of Environmental SciencesBeijing 100012China

sulfuric anhydrides,generated from the cycloaddition reaction of SO3with carboxylic acids,have been revealed to be potential participants in the nucleation process of new particle formation(NPF).Hence the reaction mechanisms of typical aromatic acids(benzoic acid(BA),phenylacetic acid(PAA),phthalic acid(PA),isophthalic acid(mPA),and terephthalic acid(PTA))with SO3to generate the corresponding aromatic sulfuric anhydrides were investigated by density functional theory calculations at the level of M06-2X/6-311++G(3df,3pd).As a result,these reactions were found to be feasible in the gas phase with barriers of 0.34,0.30,0.18,0.08 and 0.12 kcal/mol to generate corresponding aromatic sulfuric anhydrides,*** thermodynamic stabilities of clusters containing aromatic sulfuric anhydrides and atmospheric nucleation precursors(sulfuric acid,ammonia and dimethylamine)were further analyzed to identify the potential role of aromatic sulfuric anhydrides in *** the thermodynamic stability of a cluster depends on both the number and strength of hydrogen bonds,the greater stability of the interactions between atmospheric nucleation precursors and aromatic sulfuric anhydrides than with aromatic acids make aromatic sulfuric anhydrides potential participators in the nucleation process of ***,compared with BA,the addition of a-CH_(2)-functional group in PAA has little influence on the reaction barrier with SO3but an inhibitive effect on the thermodynamic stability of *** position of the two-COOH functional groups in PA,m PA and PTA does not have a consistent impact on the reaction barrier with SO3or the thermodynamic stability.

关键词： New particle formation(NPF) sulfuric anhydride Reaction mechanism Atmospheric clusters Thermodynamic stability

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