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首页> 外文期刊>RSC Advances >Atmospheric oxidation mechanism of OH-initiated reactions of diethyl ether - the fate of the 1-ethoxy ethoxy radical
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Atmospheric oxidation mechanism of OH-initiated reactions of diethyl ether - the fate of the 1-ethoxy ethoxy radical

机译：乙醚的OH-引发反应的大气氧化机理 - 1-乙氧基乙氧基自由基的命运

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摘要

The oxidation of diethyl ether (DEE) by hydroxyl radical is studied by means of density functional theory and coupled cluster methods. The OH-initiated reactions were found to proceed by H-atom abstraction from -CH3 or -CH2 groups of DEE, in which the latter reaction is found to be more favourable than the former. The secondary reactions associated with the peroxy radical and the following alkoxy radical chemistry of DEE is explored in detail. The 1-ethoxy ethoxy radical resulting from the peroxy radical chemistry of DEE undergoes -CH3 as well as H-atom elimination reactions leading to the formation of ethyl formate and ethyl acetate in the respective reactions, where both reactions are kinetically competitive. The next significant reaction in the 1-ethoxy ethoxy radical decomposition is its reaction with O-2, where ethyl acetate and HO2 are formed. The decomposition of the 1-ethoxy ethoxy radical via C-O bond cleavage is less feasible when compared to the above reactions. The reactions of 1-ethoxy ethoxy radicals with nitrates are largely thermodynamic driven, but poorly kinetic driven. The calculated results show that the major product from the oxidation chemistry of DEE is ethyl formate, followed by the formation of ethyl acetate in minor quantities. The results obtained from the current theoretical study are in excellent agreement with the available literature.
机译：通过密度函数理论和偶联的聚类方法研究通过羟基乙醚（DEE）氧化。发现OH-引发的反应由-CH3或-CH2迪的H-原子抽取进行，其中发现后一种反应比前者更有利。详细探讨了与过氧自由基和以下烷氧基基质化学相关的二次反应。由Dee的过氧自由基化学引起的1-乙氧基乙氧基自由基经历-CH3以及H-原子消除反应，导致各种反应中形成甲酸乙酯和乙酸乙酯，其中两种反应是动力学上竞争的。在1-乙氧基乙氧基自由基分解中的下一个显着反应是其与O-2的反应，其中形成乙酸乙酯和HO2。与上述反应相比，通过C-O键裂解的1-乙氧基乙氧基自由基的分解不太可行。用硝酸盐的1-乙氧基乙氧基自由基的反应在很大程度上是热动力驱动的，但动力较差。计算结果表明，来自甲酸氧化化学的主要产品是甲酸乙酯，然后以少量形成乙酸乙酯。从目前的理论研究获得的结果与可用文献一致。

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  • 来源
    《RSC Advances》 |2016年第84期|共10页
  • 作者

    Sandhiya L.; Ponnusamy S.; Senthilkumar K.;

  • 作者单位

    Bharathiar Univ Dept Phys Coimbatore 641046 Tamil Nadu India;

    Bharathiar Univ Dept Phys Coimbatore 641046 Tamil Nadu India;

    Bharathiar Univ Dept Phys Coimbatore 641046 Tamil Nadu India;

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  • 正文语种 eng
  • 中图分类 化学;
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