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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Investigation of the Atmospheric Oxidation Pathways of Bromoform and Dibromomethane: Initiation via UV Photolysis and Hydrogen Abstraction
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Investigation of the Atmospheric Oxidation Pathways of Bromoform and Dibromomethane: Initiation via UV Photolysis and Hydrogen Abstraction

机译：溴仿和二溴甲烷的大气氧化途径研究：通过紫外光解和氢提取引发

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摘要

A computational study of the oxidation of CH_2Br_2 and CHBr_3 initiated via both UV photolysis and abstraction of an H atom by OH/Cl radicals has been performed. We have calculated the energetics associated with the addition of O2 to the substituted bromomethyl radicals and the subsequent addition of NO to the peroxy radicals to form energized peroxy nitrite molecules. The peroxy nitrite molecules are predicted to dissociate rapidly to form alkoxy radicals (CH_2BrO and CHBr_2O) and NO_2, and the kinetics of these reactions have been determined using Rice-Ramsperger-Kassel-Marcus/master equation calculations. We additionally find that the reaction of the peroxy radicals with HO_2 may directly lead to significant production of alkoxy radicals, a pathway that is unimportant in nonbrominated analogues. We predict that the alkoxy radicals will dissociate rapidly via C-Br bond cleavage. The atmospheric implications of these results will be discussed.
机译：通过UV光解和OH / Cl自由基提取H原子引发的CH_2Br_2和CHBr_3氧化的计算研究已经进行。我们已经计算出了与将O2添加到取代的溴甲基自由基中以及随后将NO添加到过氧自由基中形成能量的过氧亚硝酸盐分子相关的能量学。预计过氧亚硝酸盐分子会迅速解离形成烷氧基（CH_2BrO和CHBr_2O）和NO_2，这些反应的动力学已使用Rice-Ramsperger-Kassel-Marcus / master方程计算确定。我们还发现过氧自由基与HO_2的反应可能直接导致烷氧基自由基的大量产生，这在非溴代类似物中并不重要。我们预测烷氧基将通过C-Br键断裂而迅速解离。将讨论这些结果对大气的影响。

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