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首页> 外文期刊>Chemistry: A European journal >The Benzylperoxyl Radical as a Source of Hydroxyl and Phenyl Radicals
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The Benzylperoxyl Radical as a Source of Hydroxyl and Phenyl Radicals

机译：苄基过氧自由基作为羟基和苯基自由基的来源

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摘要

The benzyl radical (1) is a key intermediate in the combustion and tropospheric oxidation of toluene. Because of its relevance, the reaction of 1 with molecular oxygen was investigated by matrix-isolation IR and EPR spectroscopy as well as computational methods. The primary reaction product of 1 and O_2 is the benzylperoxyl radical (2), which exists in several conformers that can easily interconvert even at cryogenic temperatures. Photolysis of radical 2 at 365 nm results in a formal [1,3]-H migration and subsequent cleavage of the O-O bond to produce a hydrogen-bonded complex between the hydroxyl radical and benzaldehyde (4). Prolonged photolysis produces the benzoyl radical (5) and water, which finally yield the phenyl radical (7), CO, and H_2O. Thus, via a sequence of exothermic reactions 1 is transformed into radicals of even higher reactivity, such as OH and 7. Our results have implications for the development of models for the highly complicated process of combustion of aromatic compounds.
机译：苄基（1）是甲苯燃烧和对流层氧化的关键中间体。由于其相关性，通过基质分离IR和EPR光谱以及计算方法研究了1与分子氧的反应。 1和O_2的主要反应产物是苄基过氧自由基（2），它以多种构象异构体存在，即使在低温下也可以轻松地相互转化。自由基2在365 nm处发生光解，导致[1,3] -H发生正式迁移，随后O-O键断裂，在羟基和苯甲醛之间形成氢键结合的络合物（4）。长时间的光解会产生苯甲酰基（5）和水，最终会产生苯基（7），CO和H_2O。因此，通过一系列放热反应，1被转化为具有更高反应性的自由基，例如OH和7。我们的结果对芳香化合物高度复杂的燃烧过程模型的开发具有启示意义。

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