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首页> 外文期刊>Structural Chemistry >Theoretical studies on the reaction mechanism and kinetics of the atmospheric reactions of 1,4-thioxane with OH radical
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Theoretical studies on the reaction mechanism and kinetics of the atmospheric reactions of 1,4-thioxane with OH radical

机译：1,4-噻吨烷与OH自由基在大气中反应的反应机理和动力学的理论研究

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摘要

The volatile organic compounds (VOC) are emitted as pollutants into the atmosphere from many natural and artificial sources. The oxidation of VOC by the atmospheric species plays a key role in the degradation of VOC. In this investigation, the atmospheric degradation of a cyclic organosulfur compound 1,4-thioxane by OH radical is studied. The pathways for the reaction of 1,4-thioxane with OH radical have been modeled through electronic structure calculations using density functional theory at B3LYP and M06-2X level of theories with 6-31G(d,p) basis set. The structures, energies, and vibrational frequencies obtained from DFT calculations were subsequently used to perform canonical variational transition-state theory calculations to determine the rate constants over the temperature range of 278-350 K and to study the lifetime of 1,4-thioxane in the atmosphere. The OH-initiated reaction of 1,4-thioxane was found to proceed by hydrogen atom abstraction reaction and subsequent O 2 addition, leading to the formation of peroxy radical intermediate, which further undergoes secondary reactions with other atmospheric species. The possibility for the formation of various products from the oxidation of 1,4-thioxane in the atmosphere and their environmental implications are discussed. The rate constant calculated for the reaction of 1,4-thioxane with OH radical is in good agreement with the available experimental data.
机译：挥发性有机化合物（VOC）作为污染物从许多自然和人工来源排放到大气中。大气物质对VOC的氧化在VOC的降解中起关键作用。在该研究中，研究了通过OH自由基在大气中降解环状有机硫化合物1,4-硫氧烷的情况。通过电子结构计算，使用密度泛函理论在B3LYP和M06-2X理论水平为6-31G（d，p）的基础上，通过电子结构计算来模拟1,4-噻吨烷与OH自由基的反应途径。通过DFT计算获得的结构，能量和振动频率随后用于进行规范的变分过渡态理论计算，以确定278-350 K温度范围内的速率常数，并研究1,4-噻吨的寿命。气氛。发现通过氢原子提取反应和随后的O 2加成，由OH引发的1，4-硫氧烷反应进行，导致形成过氧自由基中间体，该中间体进一步与其他大气物质发生二次反应。讨论了由1，4-硫氧烷在大气中氧化形成各种产物的可能性及其对环境的影响。 1,4-噻吨烷与OH自由基反应的速率常数与现有实验数据吻合良好。

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