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DOI | 10.5194/acp-19-4075-2019 |
Mechanistic and kinetics investigations of oligomer formation from Criegee intermediate reactions with hydroxyalkyl hydroperoxides | |
Chen, Long1,2,3; Huang, Yu1,2,3; Xue, Yonggang1,2,3; Shen, Zhenxing4; Cao, Junji1,2,3; Wang, Wenliang5 | |
2019-04-02 | |
发表期刊 | ATMOSPHERIC CHEMISTRY AND PHYSICS |
ISSN | 1680-7316 |
EISSN | 1680-7324 |
出版年 | 2019 |
卷号 | 19期号:6页码:4075-4091 |
文章类型 | Article |
语种 | 英语 |
国家 | Peoples R China |
英文摘要 | Although secondary organic aerosol (SOA) is a major component of PM2.5 and organic aerosol (OA) particles and therefore profoundly influences air quality, climate forcing, and human health, the mechanism of SOA formation via Criegee chemistry is poorly understood. Herein, we perform high-level theoretical calculations to study the gasphase reaction mechanism and kinetics of four Criegee intermediate (CI) reactions with four hydroxyalkyl hydroperoxides (HHPs) for the first time. The calculated results show that the consecutive reactions of CIs with HHPs are both thermochemically and kinetically favored, and the oligomers contain CIs as chain units. The addition of an -OOH group in HHPs to the central carbon atom of CIs is identified as the most energetically favorable channel, with a barrier height strongly dependent on both CI substituent number (one or two) and position (syn- or anti-). In particular, the introduction of a methyl group into the anti-position significantly increases the rate coefficient, and a dramatic decrease is observed when the methyl group is introduced into the synposition. These findings are expected to broaden the reactivity profile and deepen our understanding of atmospheric SOA formation processes. |
领域 | 地球科学 |
收录类别 | SCI-E |
WOS记录号 | WOS:000463091600002 |
WOS关键词 | SECONDARY ORGANIC AEROSOL ; GAS-PHASE OZONOLYSIS ; CONFORMER-DEPENDENT REACTIVITY ; DENSITY FUNCTIONALS ; UNIMOLECULAR DECAY ; ALKENE OZONOLYSIS ; CARBONYL OXIDES ; SULFUR-DIOXIDE ; WATER CLUSTERS ; OH RADICALS |
WOS类目 | Environmental Sciences ; Meteorology & Atmospheric Sciences |
WOS研究方向 | Environmental Sciences & Ecology ; Meteorology & Atmospheric Sciences |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://119.78.100.173/C666/handle/2XK7JSWQ/182265 |
专题 | 地球科学 |
作者单位 | 1.Chinese Acad Sci, Inst Earth Environm, Key Lab Aerosol Chem & Phys, Xian 710061, Shaanxi, Peoples R China; 2.Chinese Acad Sci, Inst Earth Environm, State Key Lab Loess & Quaternary Geol, Xian 710061, Shaanxi, Peoples R China; 3.CAS Ctr Excellence Quaternary Sci & Global Change, Xian 710061, Shaanxi, Peoples R China; 4.Xi An Jiao Tong Univ, Dept Environm Sci & Engn, Xian 710049, Shaanxi, Peoples R China; 5.Shaanxi Normal Univ, Sch Chem & Chem Engn, Key Lab Macromol Sci Shaanxi Prov, Xian 710119, Shaanxi, Peoples R China |
推荐引用方式 GB/T 7714 | Chen, Long,Huang, Yu,Xue, Yonggang,et al. Mechanistic and kinetics investigations of oligomer formation from Criegee intermediate reactions with hydroxyalkyl hydroperoxides[J]. ATMOSPHERIC CHEMISTRY AND PHYSICS,2019,19(6):4075-4091. |
APA | Chen, Long,Huang, Yu,Xue, Yonggang,Shen, Zhenxing,Cao, Junji,&Wang, Wenliang.(2019).Mechanistic and kinetics investigations of oligomer formation from Criegee intermediate reactions with hydroxyalkyl hydroperoxides.ATMOSPHERIC CHEMISTRY AND PHYSICS,19(6),4075-4091. |
MLA | Chen, Long,et al."Mechanistic and kinetics investigations of oligomer formation from Criegee intermediate reactions with hydroxyalkyl hydroperoxides".ATMOSPHERIC CHEMISTRY AND PHYSICS 19.6(2019):4075-4091. |
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