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

被引：0

作者：

Chen, Yantong ^{[1
,2
]}

Luo, Weiyong ^{[1
,2
]}

Ji, Yongpeng ^{[1
,2
]}

Shi, Qiuju ^{[1
,2
]}

Kuang, Jiawei ^{[1
,2
]}

Ji, Yuemeng ^{[1
,2
]}

机构：

[1] Guangdong Univ Technol, Inst Environm Hlth & Pollut Control, Guangdong Hong Kong Macao Joint Lab Contaminants E, Guangdong Key Lab Environm Catalysis & Hlth Risk C, Guangzhou 510006, Peoples R China

[2] Guangdong Univ Technol, Guangdong Basic Res Ctr Excellence Ecol Secur & Gr, Sch Environm Sci & Engn, Key Lab City Cluster Environm Safety,Minist Educ, Guangzhou 510006, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2025年 / 872卷

基金：

中国国家自然科学基金;

关键词：

Acetylacetone; Air-water interface; Photooxidation; Reaction mechanism; Molecular dynamics simulations; SECONDARY ORGANIC AEROSOL; ACETYLACETONE; HYDROCARBONS; CHEMISTRY; DYNAMICS; SURFACE; OZONE; URBAN;

D O I：

10.1016/j.cplett.2025.142135

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Acetylacetone (AcAc) is a typical class of /3-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, Habstraction 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 /3-diketones and their influence on the atmospheric environment.

引用

页数：6

共 55 条

[1] The chemical organic reactions of (3-diketones to prepare different (3-diketone derivatives, their properties and its applications: A review [J].