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首页> 外文会议>International Conference on Computational Science and Its Applications >The Increase of the Reactivity of Molecular Hydrogen with Hydroxyl Radical from the Gas Phase versus an Aqueous Environment: Quantum Chemistry and Transition State-Theory Calculations
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The Increase of the Reactivity of Molecular Hydrogen with Hydroxyl Radical from the Gas Phase versus an Aqueous Environment: Quantum Chemistry and Transition State-Theory Calculations

机译：气相与水环境下分子氢与羟基自由基的反应性增加：量子化学和过渡态理论计算

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One of the simplest elementary reactions, that between H_2 and OH, is of great theoretical interest in chemical kinetics. Surprisingly it turned out recently to be of importance in medical and biological environments, in search of role of hydrogen as radical scavenger participating in the human body: water is supposed to be of possible influence in this reaction. However, there are no theoretical studies considering solvent effects in the title reaction which in the gas phase is slow. Here, we aim to analyze the H_2 + OH reaction with a blend of electronic structure calculations and the deformed Transition-State Theory (d-TST) approach. Inclusion of the continuum solvation model density (SMD) was applied for mimicking the role of the aqueous phase. Preliminary results demonstrate an enormous increase in the reactivity between H_2 and OH molecules in water environment, approximately 150- and 138-fold at 25°C and 36.5°C, respectively. We expect that these results can help to shed new light on the understanding of the H_2 + OH reaction in aqueous phase, paving the way to research for medical and technological applications.
机译：H_2和OH之间最简单的基本反应之一在化学动力学中具有重大的理论意义。令人惊讶的是，最近发现它在医学和生物环境中非常重要，以寻找氢作为参与人体的自由基清除剂的作用：应该认为水可能对该反应产生影响。但是，没有理论研究考虑在气相中缓慢的标题反应中的溶剂作用。在这里，我们旨在结合电子结构计算和变形过渡态理论（d-TST）方法来分析H_2 + OH反应。包含连续溶剂模型密度（SMD）用于模拟水相的作用。初步结果表明，H_2和OH分子在水环境中的反应性大大提高，分别在25°C和36.5°C时分别提高了150倍和138倍。我们希望这些结果可以帮助我们进一步了解水相中的H_2 + OH反应，从而为医学和技术应用的研究铺平道路。

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