大气中由 OH 自由基和 O3 引发的脱氢枞酸（DHAA）的降解反应。
The atmospheric degradation reaction of dehydroabietic acid (DHAA) initiated by OH radicals and O3.
机构信息
Environment Research Institute, Shandong University, Jinan 250100, PR China.
出版信息
Chemosphere. 2013 Aug;92(8):933-40. doi: 10.1016/j.chemosphere.2013.03.004. Epub 2013 Apr 4.
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 O3 was 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 O3 were 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(-11) cm(3) molecule(-1) s(-1) and 2.29×10(-20) cm(3) molecule(-1) s(-1) for 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.
去氢枞酸 (DHAA) 是针叶材燃烧释放的主要标志物化合物。本文在 MPWB1K/6-31+G(d,p)//MPWB1K/6-311+G(3df,2p) 水平上研究了由 OH 自由基和 O3 引发的 DHAA 的大气机制。对于 OH 自由基，研究了包括 OH 加成和氢提取在内的两种反应类型。考虑了 O3 的环加成反应。利用 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 的压力下，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)。这项研究可以被视为尝试研究大气中 DHAA 的 OH 引发和 O3 引发光化学反应机制。
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