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首页> 外文期刊>Journal of theoretical & computational chemistry >THEORETICAL STUDY OF OH-INITIATED ATMOSPHERIC OXIDATION FOR PROPYL VINYL ETHER
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THEORETICAL STUDY OF OH-INITIATED ATMOSPHERIC OXIDATION FOR PROPYL VINYL ETHER

机译：OH引发的丙烯乙烯基醚氧化的理论研究。

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摘要

This paper reports a theoretical study on the reaction of propyl vinyl ether (PVE, CH_3CH_2CH_2OCH=CH_2) with OH radicals in the presence of 0_2 and NO_x. The reaction pathway has been studied with the density functional theory (DFT/B3LYP) at the 6-31G~* level. The total energies of all geometries are corrected at the MP2/6-311+G~(**) level. The profile of the potential energy surface was constructed. The possible chan_nels involved in the reaction were discussed. The results show that six product path_ways are energetically feasible for the degradation of PVE initiated by OH radicals in the atmosphere. The main products for this degradation reaction are propyl formate, formaldehyde, and glycolic acid propyl ester in which propyl formate and formaldehyde are mainly from the OH addition to C5 atom.
机译：本文报道了在0_2和NO_x存在下，丙基乙烯基醚（PVE，CH_3CH_2CH_2OCH = CH_2）与OH自由基反应的理论研究。利用密度泛函理论（DFT / B3LYP）研究了6-31G〜*水平的反应途径。在MP2 / 6-311 + G〜（**）级别校正所有几何形状的总能量。构造了势能面的轮廓。讨论了反应中可能涉及的通道。结果表明，从大气上，OH自由基引发的PVE降解在能量上是可行的六种途径。降解反应的主要产物是甲酸丙酯，甲醛和乙醇酸丙酯，其中甲酸丙酯和甲醛主要来自C5原子的OH加成。

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