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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Photo-oxidation of Dimethyl Malonate Initiated by Chlorine Atoms in Gas Phase: Kinetics and Mechanism
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Photo-oxidation of Dimethyl Malonate Initiated by Chlorine Atoms in Gas Phase: Kinetics and Mechanism

机译：气相中氯原子引发的二甲基丙二酸二甲酯的光氧化：动力学和机制

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摘要

The rate coefficient for the gas-phase reaction of chlorine atoms with dimethyl malonate (DMM, CH3OC(O)CH2C(O)OCH3) was determined at 298 K using relative methods giving a value of (3.8 +/- 0.4) x 10(-12), cm(3) molecule(-1) s(-1)). The photo-oxidation mechanism of DMM was also investigated. The main products were identified by infrared spectroscopy, and computational calculations were performed in order to support the experimental data. The results reveal that the photo -oxidation occurs mainly by the abstraction of an H atom from the methyl groups. The CH3OC(O)CH2C(O)OCH2O center dot radical formed subsequently reacts according to three competitive paths: reaction with molecular oxygen to yield CH3OC(O)CH2C(O)OC(O)H, isomerization-unimolecular decomposition to lead finally to CH3OC(O)C(O)H, CO2, and HC(O)OH, and alpha-ester rearrangement to form monomethyl malonate and carbon monoxide. The yield of products as a function of oxygen pressure was also determined.
机译：使用相对方法在298K使用（3.8 +/- 0.4）×10（3.8 +/- 0.4）×10（3.8 +/- 0.4）×10（4.8 +/- 0.4）×10（ -12），cm（3）分子（-1）s（-1））。 还研究了DMM的光氧化机理。 通过红外光谱识别主要产品，并进行计算计算以支持实验数据。 结果表明，光 - 氧化主要通过来自甲基的H原子的抽象来发生。 形成的CH3OC（O）CH 2 C（O）OCH2O中心点自由基随后根据三种竞争路径反应：与分子氧的反应产生CH3OC（O）CH 2 C（O）OC（O）H，异构化 - 单分子分解最终铅 CH3OC（O）C（O）H，CO 2和HC（O）OH和α-酯重排形成单甲基丙二酸酯和一氧化碳。 还确定了作为氧气压力函数的产品产率。

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