The Atmospheric Oxidation Mechanism of Benzyl Alcohol Initiated by OH Radicals: The Addition Channels.
The Atmospheric Oxidation Mechanism of Benzyl Alcohol Initiated by OH Radicals: The Addition Channels.
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DOI：
10.1002/cphc.201500012
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发表时间：
2015-05
期刊：
影响因子：
--
通讯作者：
Liming Wang
中科院分区：
文献类型：
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作者：
Liming Wang
苯甲醇（BA）存在于室内空气中，在那里它与OH自由基反应并进一步氧化。进行了理论研究，以阐明反应机理，并确定的主要产品的氧化BA是由OH自由基引发的。发现该反应通过从CH 2基团（25%）的H-提取和添加到芳环的ipso（60%）和邻位（15%）来进行。BA-OH加合物通过双环自由基中间体进一步与O2反应，与苯的反应方式相同，主要形成3-羟基-2-氧代丙醛和丁烯二醛。如果NOx低，则双环过氧自由基经历分子内H-迁移，形成含有OH、OOH和CH 2 OH/CHO官能团的产物，并有助于二次有机气溶胶（SOA）的形成。
Benzyl alcohol (BA) is present in indoor atmospheres, where it reacts with OH radicals and undergoes further oxidation. A theoretical study is carried out to elucidate the reaction mechanism and to identify the main products of the oxidation of BA that is initiated by OH radicals. The reaction is found to proceed by H-abstraction from the CH2 group (25 %) and addition to the ipso (60 %) and ortho (15 %) positions of the aromatic ring. The BA-OH adducts react further with O2 via the bicyclic radical intermediates-the same way as for benzene-forming mainly 3-hydroxy-2-oxopropanal and butenedial. If NOx is low, the bicyclic peroxy radicals undergo intramolecular H-migration, forming products containing OH, OOH, and CH2 OH/CHO functional groups, and contribute to secondary organic aerosol (SOA) formation.