Mechanistic and kinetics investigations of oligomer formation from Criegee intermediate reactions with hydroxyalkyl hydroperoxides
Mechanistic and kinetics investigations of oligomer formation from Criegee intermediate reactions with hydroxyalkyl hydroperoxides
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Criegee中间体与羟烷基氢过氧化物反应形成低聚物的机理和动力学研究
DOI：
10.5194/acp-19-4075-2019
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发表时间：
2019-04
影响因子：
6.3
通讯作者：
Wang Wenliang
中科院分区：
文献类型：
--
作者：
Chen Long;Huang Yu;Xue Yonggang;Shen Zhenxing;Cao Junji;Wang Wenliang
摘要。虽然二次有机气溶胶（SOA）是PM2.5的主要组成部分
Abstract. 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 gas-phase 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
syn-position. These findings are expected to broaden the reactivity profile and
deepen our understanding of atmospheric SOA formation processes.
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最简单的 Criegee 中间体 CH2OO 的光化学：CASPT2 计算和轨迹表面跳跃动力学揭示了通向二氧杂环丙烷的光异构化通道
影响因子：
5.7
作者：
Li Yazhen;Gong Qianqian;Yue Ling;Wang Wenliang;Liu Fengyi
通讯作者：
Liu Fengyi
DOI：
10.1073/pnas.1807604115
发表时间：
2018-09-11
影响因子：
11.1
作者：
Stolzenburg D;Fischer L;Vogel AL;Heinritzi M;Schervish M;Simon M;Wagner AC;Dada L;Ahonen LR;Amorim A;Baccarini A;Bauer PS;Baumgartner B;Bergen A;Bianchi F;Breitenlechner M;Brilke S;Buenrostro Mazon S;Chen D;Dias A;Draper DC;Duplissy J;El Haddad I;Finkenzeller H;Frege C;Fuchs C;Garmash O;Gordon H;He X;Helm J;Hofbauer V;Hoyle CR;Kim C;Kirkby J;Kontkanen J;Kürten A;Lampilahti J;Lawler M;Lehtipalo K;Leiminger M;Mai H;Mathot S;Mentler B;Molteni U;Nie W;Nieminen T;Nowak JB;Ojdanic A;Onnela A;Passananti M;Petäjä T;Quéléver LLJ;Rissanen MP;Sarnela N;Schallhart S;Tauber C;Tomé A;Wagner R;Wang M;Weitz L;Wimmer D;Xiao M;Yan C;Ye P;Zha Q;Baltensperger U;Curtius J;Dommen J;Flagan RC;Kulmala M;Smith JN;Worsnop DR;Hansel A;Donahue NM;Winkler PM
通讯作者：
Winkler PM
DOI：
10.1021/jp505100x
发表时间：
2014-10
期刊：
The journal of physical chemistry. A
影响因子：
--
作者：
Manoj Kumar;D. Busch;B. Subramaniam;W. Thompson
通讯作者：
Manoj Kumar;D. Busch;B. Subramaniam;W. Thompson
影响因子：
15
作者：
Aplincourt, P;Ruiz-López, MF
通讯作者：
Ruiz-López, MF
影响因子：
64.8
作者：
Huang, Ru-Jin;Zhang, Yanlin;Prevot, Andre S. H.
通讯作者：
Prevot, Andre S. H.