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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Unimolecular Decomposition of the 2-Oxepinoxy Radical: A key Seven-Membered Ring Intermediate in the Thermal Oxidation of Benzene
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Unimolecular Decomposition of the 2-Oxepinoxy Radical: A key Seven-Membered Ring Intermediate in the Thermal Oxidation of Benzene

机译：2-Oxepinoxy自由基的单分子分解：苯热氧化中关键的七元环中间体。

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摘要

The Gibbs free energy profiles for the unimolecular decomposition of the 2-oxepinoxy radical at temperatures ranging from 298 to 1250 K have been obtained using the B3LYP method. Intermediates and transition states have been obtained that link the 2-oxepinoxy radical to various products that have been experimentally observed during the thermal oxidatioj of benzenne. The pathways explored include the rearrangement of 2-oxpinoxy radical to cycolpentadienyl radical, pyranyl radical, and various C_4, C_3,and C_2 compounds. The dexomposition intermediates but does not include the cyclopentadienyl radical as a required intermediate. The most viable pathway at temperatures between 1000 and 1250 K yields either the 5-oxo-2-cyclopenten-1-yl radical and CO or the vinyl radical, acetylene, and two molecules of CO as products. A mechanism to form 5-oxo-2-cyclopenten-1-yl, a possible precursor to cyclopentadienone, is compared to the pathway for cyclopentadienone formation from the decomposition of phenoxy radical to cyclpentadienyl radical and then subsequent oxidation and rearrangement
机译：使用B3LYP方法已获得了在298至1250 K范围内的温度下2-氧杂环戊氧基的单分子分解的吉布斯自由能谱。已获得中间体和过渡态，它们将2-氧杂环戊氧基与各种产品连接在一起，这些产品在苯热氧化过程中已通过实验观察到。探索的途径包括将2-氧杂氧基基团重排为环戊二烯基，吡喃基和各种C_4，C_3和C_2化合物。右旋位中间体，但不包括环戊二烯基作为所需的中间体。在1000至1250 K之间的温度下，最可行的途径是生成5-氧代-2-环戊烯-1-基和一氧化碳，或者生成乙烯基，乙炔和两个分子的一氧化碳作为产物。将形成5-氧代-2-环戊烯-1-基（一种可能的环戊二烯酮的前体）的机理与从苯氧基分解为环戊二烯基，然后进行氧化和重排的环戊二烯酮形成途径进行了比较。

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