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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A Computational Chemistry Investigation of the Mechanism of the Water-Assisted Decomposition of Trichloroethylene Oxide
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A Computational Chemistry Investigation of the Mechanism of the Water-Assisted Decomposition of Trichloroethylene Oxide

机译：三氯环氧乙烷水辅助分解机理的计算化学研究

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摘要

Trichloroethylene oxide is a downstream product in the oxidative metabolism of trichloroethylene (TCE) and it may be involved in cytochrome P450 inactivation, protein function destruction, and nucleic acid base alkalization. To explore the hydrolysis mechanism of the decomposition of TCE oxide, an investigation using Second-order M?ller?Plesset perturbation theory in conjunction with density functional theory has been conducted to analyze the effect of the water solvation shell on probable reaction steps. The decomposition of TCE oxide is accelerated by coordinated water molecules (up to seven), which reveals that water molecules can help to solvate the TCE oxide molecule and activate the release of the Cl? leaving group. After the opening of the epoxide ring, several pathways are proposed to account for the dehalogenation step along with the formation of CO as well as three carboxylic acids (formic acid, glyoxylic acid, and dichloroacetic acid). The predominant pathways were examined by comparing the computed activation energies for the formation of the products to each other for the possible reaction steps examined in this work. After rationally analyzing the computational results, the ring-opening reaction has been identified as the rate-determining step. The rate constant estimated for the TCE oxide decomposition from the calculations performed here was found to be reasonably consistent with previous experimental observations reported in the literature.
机译：三氯环氧乙烷是三氯乙烯（TCE）氧化代谢的下游产物，可能与细胞色素P450失活，蛋白质功能破坏和核酸碱基碱化有关。为了探索三氯乙烯氧化物分解的水解机理，利用二阶M？ller？Plesset微扰理论和密度泛函理论进行了研究，以分析水溶剂化壳对可能的反应步骤的影响。 TCE氧化物的分解通过配位的水分子（最多七个）而加速，这表明水分子可帮助溶剂化TCE氧化物分子并激活Cl？的释放。离开小组。在环氧环打开之后，提出了几种途径来说明脱卤步骤以及一氧化碳以及三种羧酸（甲酸，乙醛酸和二氯乙酸）的形成。通过比较计算得出的用于形成产物的活化能以及本研究中可能的反应步骤，可以检查主要途径。在合理地分析了计算结果之后，开环反应已被确定为决定速率的步骤。从这里进行的计算中估算出的三氯乙烯氧化物分解的速率常数与文献中报道的先前的实验观察结果是合理一致的。

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