The atmospheric degradation reaction of dehydroabietic acid (DHAA) initiated by OH radicals and O3.
The atmospheric degradation reaction of dehydroabietic acid (DHAA) initiated by OH radicals and O3.
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DOI：
10.1016/j.chemosphere.2013.03.004
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发表时间：
2013-08
期刊：
影响因子：
8.8
通讯作者：
J. Bai;Xiaomin Sun;Chenxi Zhang;Yuyang Zhao;C. Gong
中科院分区：
文献类型：
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作者：
J. Bai;Xiaomin Sun;Chenxi Zhang;Yuyang Zhao;C. Gong
脱氢枞酸（DHAA）是针叶树燃烧释放的主要标志化合物。本文在MPWB 1 K/6 -311+G（d，p）//MPWB 1 K/6 -311+G（3df，2 p）水平上研究了OH自由基和O3引发DHAA的大气机理。对于OH自由基，研究了两种类型的反应，包括OH加成和夺氢。研究了O3的环加成反应。用Rice-Ramsperger-Kassel-Marcus（RRKM）理论计算了200-400 K温度范围内的速率常数。在298 K和760 Torr压力下，DHAA + OH和DHAA + O3的总速率常数分别为0.89 × 10− 11 cm 3 molecule − 1 s − 1和2.29 × 10− 20 cm 3 molecule − 1 s − 1。本研究为探讨DHAA在大气中OH和O3引发的光化学反应机理进行了尝试。
Dehydroabietic acid (DHAA) is the major marker compound emitted from the burning of conifer. In this paper, the atmospheric mechanism of DHAA initiated by OH radicals and O3was studied at the MPWB1K/6-31+G(d, p)//MPWB1K/6-311+G(3df, 2p) level. For OH radicals, two types of reactions including OH addition and hydrogen abstraction were investigated. The cycloaddition reactions of O3were considered. The rate constants over the temperature range of 200–400 K were calculated with the Rice–Ramsperger–Kassel–Marcus (RRKM) theory. At 298 K and under the pressure of 760 Torr, the whole rate constants are 0.89 × 10−11cm3molecule−1s−1and 2.29 × 10−20cm3molecule−1s−1for DHAA + OH and DHAA + O3, respectively. This study can be regarded as an attempt to investigate the OH-initiated and O3-initiated photochemical reaction mechanisms of DHAA in the atmosphere.