| Title: | Autoxidation Mechanism and Kinetics of Methacrolein in the Atmosphere |
| Author(s): | Zhang Z; Wang C; Zhao Y; Zhao Y; Li G; Xie H; Jiang L; |
| Address: | "State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 457 Zhongshan Road, Dalian 116023, China. University of Chinese Academy of Sciences, 19A Yuquan Road, Beijing 100049, China. Hefei National Laboratory, Hefei 230088, China" |
| ISSN/ISBN: | 1520-5215 (Electronic) 1089-5639 (Linking) |
| Abstract: | "Elucidating the autoxidation of volatile organic compounds (VOCs) is crucial to understanding the formation mechanism of secondary organic aerosols, but it has been proven to be challenging due to the complexity of reactions under atmospheric conditions. Here, we report a comprehensive theoretical study of atmospheric autoxidation in VOCs exemplified by the atmospherically important methacrolein (MACR), a major oxidation product of isoprene. The results indicate that the Cl-adducts and H-abstraction products of MACR readily react with O(2) and undergo subsequent isomerizations via H-shift and cyclization, forming a large variety of lowly and highly oxygenated organic molecules. In particular, the first- and third-generation oxidation products derived from the Cl-adducts and the methyl-H-abstraction complexes are dominated in the atmospheric autoxidation, for which the fractional yields are remarkably affected by the NO concentration. The present findings have important implications for a systematical understanding of the oxidation processes of isoprene-derived compounds in the atmospheric environments" |
| Notes: | "PubMed-not-MEDLINEZhang, Zhaoyan Wang, Chong Zhao, Yingqi Zhao, Ya Li, Gang Xie, Hua Jiang, Ling eng 2023/03/21 J Phys Chem A. 2023 Mar 30; 127(12):2819-2829. doi: 10.1021/acs.jpca.3c00128. Epub 2023 Mar 20" |
