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首页> 外文期刊>RSC Advances >Mechanism investigation on the reactions of ClF3O and n-decane by combining density functional theory and spontaneous emission spectroscopy
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Mechanism investigation on the reactions of ClF3O and n-decane by combining density functional theory and spontaneous emission spectroscopy

机译：密度泛函理论与自发发射光谱分析CLF3O和N-癸烷反应的机制研究

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摘要

The mechanism of the reactions of ClF3O and n-decane had two stages. The first stage was the initial reaction between ClF3O and n-decane. The initial reactions were investigated using a density functional theory (DFT) method. The results showed that the critical part of the mechanism of the initial reaction was the roaming of the HF intermediate. A H atom on n-decane was abstracted by a F atom on ClF3O to produce HF. The formed HF roamed around and then broke to give ClFO, fluorinated decane and a new HF molecule. The initial reactions were considered to be barrier-less reactions and extremely exothermic. The average released energy of the initial reactions was 412.9kJ mol(-1), which was great enough to cause thermal decomposition of n-decane. The second stage included the reaction between ClFO and n-decane and the thermal decomposition of n-decane. The secondary reactions involving ClFO were also studied using a DFT method. ClFO was less reactive than ClF3O. The average energy barrier of the reactions of ClFO and n-decane was 116.3 kJ mol(-1) and the average released energy was 266.5 kJ mol(-1). Thermal decomposition of n-decane was evidenced by the emission spectra of the characteristic radical intermediates CH and C-2, which were observed using an intensified charge-coupled device (ICCD) system. The main gaseous products of the thermal decomposition of n-decane, as identified using gas chromatography, were hydrogen, ethylene and acetylene. The experimental results showed that the thermal decomposition of n-decane was an important secondary reaction following the initial reactions.
机译：CLF3O和N-癸烷反应的机制有两个阶段。第一阶段是CLF3O和N-癸烷之间的初始反应。使用密度泛函理论（DFT）方法研究了初始反应。结果表明，初始反应机制的关键部分是HF中间体的漫游。 N-癸烷上的H原子被CLF3O上的F原子抽象，以产生HF。形成的HF漫游，然后突破给予CLFO，氟化癸烷和新的HF分子。初始反应被认为是屏障的反应和极其放热。初始反应的平均释放能量为412.9kJ摩尔（-1），这足以引起N-癸烷的热分解。第二阶段包括CLFO和N-癸烷之间的反应以及N-癸烷的热分解。还使用DFT方法研究涉及CLFO的二次反应。 CLFO比CLF3O更少。 ClFO和N-癸烷反应的平均能量屏障为116.3kJ摩尔（-1），平均释放能量为266.5 kJ摩尔（-1）。通过特征基团中间体CH和C-2的发射光谱证明了N-癸烷的热分解，其使用强化电荷耦合装置（ICCD）系统观察。使用气相色谱法鉴定的N-癸烷的热分解的主要气态产物是氢，乙烯和乙炔。实验结果表明，N-癸烷的热分解是初始反应后的重要二次反应。

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  • 来源
    《RSC Advances》 |2018年第16期|共6页
  • 作者

    Liu Xinghua; Yan Hua; Wang Daxi; Ma Yue; Li Shuyuan; Luo Yongfeng; Xu Shengli;

  • 作者单位

    China Univ Petr State Key Lab Heavy Oil Proc Coll Sci Beijing 102249 Peoples R China;

    China Univ Petr State Key Lab Heavy Oil Proc Coll Sci Beijing 102249 Peoples R China;

    China Univ Petr State Key Lab Heavy Oil Proc Coll Sci Beijing 102249 Peoples R China;

    China Univ Petr State Key Lab Heavy Oil Proc Coll Sci Beijing 102249 Peoples R China;

    China Univ Petr State Key Lab Heavy Oil Proc Coll Sci Beijing 102249 Peoples R China;

    China Univ Petr State Key Lab Heavy Oil Proc Coll Sci Beijing 102249 Peoples R China;

    Tsinghua Univ Sch Aerosp Engn Beijing 100084 Peoples R China;

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