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首页> 外文期刊>RSC Advances >Atmospheric chemistry of ethers, esters, and alcohols on the lifetimes, temperature dependence, and kinetic isotope effect: an example of CF3CX2CX2CX2OX with OX reactions (X = H, D)
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Atmospheric chemistry of ethers, esters, and alcohols on the lifetimes, temperature dependence, and kinetic isotope effect: an example of CF3CX2CX2CX2OX with OX reactions (X = H, D)

机译：在寿命，温度依赖性和动力学同位素效应上的醚，酯和醇的大气化学性：CF3CX2CX2CX2OX的实例，具有氧气反应（X = H，D）

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摘要

The dual-level direct dynamics method is employed to investigate the hydrogen abstraction reaction of CF3CH2CH2CH2OH (CF3CD2CD2CD2OD) with OH (OD) radicals. Four possible reaction channels caused by different positions of hydrogen atom attack are found. All the stationary points are studied with the ab initio and density functional theories. Single points computation is further refined by CCSD(T) and QCISD(T) methods combined with the 6-311++G(d,p) basis set in the minimum energy paths (MEP). Rate constants for each reaction channel, obtained by canonical variational transition state (CVT) coupled with the small curvatures tunneling (SCT) correction, are found to coincide with the available data in experiments. Calculations show that the variational effect was small in 200-2000 K, while the tunneling effect is large for every reaction channel in low-temperature regions. It is shown that the H-abstraction from the -CH2O- group is the primary channel. Standard enthalpies of formation for the species are computed, and the kinetic isotope effects for reactions CF3CH2CH2CH2OH/CF3CD2CD2CD2OD + OH and CF3CH2CH2CH2OH + OH/OD are discussed to provide valuable information for subsequent research. In addition, atmospheric lifetimes of a series of related ethers, esters, and alcohols are estimated. The Arrhenius expression for the title reaction k(T) = 3.43 x 10(-21)T(3.22) exp(741.70/T) cm(3) per molecule per s is also provided.
机译：使用双层直接动力学方法来研究CF 3 CH 2 CH 2 CH 2 OH（CF3CD2CD2OD）与OH（OD）基团的氢斥反应。发现由氢原子攻击的不同位置引起的四种可能的反应通道。所有静止点都采用AB Initio和密度函数理论研究。 CCSD（T）和QCISD（T）方法进一步精制单点计算，与最小能量路径（MEP）中的6-311 ++ g（d，p）基础组合。通过与小曲率隧道隧道（SCT）校正耦合的规范变分过渡状态（CVT）获得的每个反应通道的速率常数被发现与实验中的可用数据一致。计算表明，200-2000克的变分效应小，而低温区域中的每个反应通道都大的隧道效果很大。结果表明，来自-CH2O-GROUP的H型抽象是主要信道。计算物种的标准形成焓，并讨论了反应CF 3 CH 2 CH 2 CH 2 OH / CF3CD2CD2CD2OD + OH和CF3CH2CH2CH2OH + OH / OD的动力学同位素效应以提供用于后续研究的有价值的信息。此外，估计了一系列相关ethers，酯和醇的大气寿命。还提供了每个分子的标题反应K（T）= 3.43×10（-21）℃（3.22）exp（741.70 / t）cm（3）的arrhenius表达。

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  • 来源
    《RSC Advances》 |2016年第42期|共13页
  • 作者

    Bai Feng-Yang; Wang Xu; Sun Yan-Qiu; Wang Rong-Shun; Pan Xiu-Mei;

  • 作者单位

    NE Normal Univ Fac Chem Inst Funct Mat Chem Changchun 130024 Peoples R China;

    NE Normal Univ Fac Chem Inst Funct Mat Chem Changchun 130024 Peoples R China;

    NE Normal Univ Fac Chem Inst Funct Mat Chem Changchun 130024 Peoples R China;

    NE Normal Univ Fac Chem Inst Funct Mat Chem Changchun 130024 Peoples R China;

    NE Normal Univ Fac Chem Inst Funct Mat Chem Changchun 130024 Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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