Mechanism of OH-initiated oxidation of β-diketone at the acidic droplet interface

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-04-30 DOI:10.1016/j.cplett.2025.142135

Yantong Chen , Weiyong Luo , Yongpeng Ji , Qiuju Shi , Jiawei Kuang , Yuemeng Ji

引用次数: 0

Abstract

Acetylacetone (AcAc) is a typical class of β-diketones, and its atmospheric photooxidation profoundly impact SOA formation. Hence, we performed molecular dynamics simulations to investigate the oxidation of AcAc at the acidic droplet interface. OH-addition to enol-AcAc is favorable to form OH adducts, and for keto-AcAc, H-abstraction pathway is more important to produce alkyl radicals. Subsequent reactions of these intermediates occur via oxidation by O₂/NO, isomerization, and decomposition to yield methylglyoxal and acetic acid, which are important SOA precursors. Our results provide an insight into the interfacial chemistry of β-diketones and their influence on the atmospheric environment.

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酸性液滴界面羟基引发β-二酮氧化机理研究

乙酰丙酮（Acetylacetone, AcAc）是一类典型的β-二酮类化合物，其大气光氧化作用对SOA的形成有着深远的影响。因此，我们进行了分子动力学模拟来研究AcAc在酸性液滴界面上的氧化。羟基加成于烯醇- acac有利于形成羟基加合物，而对于酮- acac来说，h提取途径对生成烷基自由基更为重要。这些中间体的后续反应通过O2/NO氧化、异构化和分解生成甲基乙二醛和乙酸，这是重要的SOA前体。我们的研究结果为β-二酮的界面化学及其对大气环境的影响提供了新的见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.