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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Reduction of Hydrogen Peroxide by Glutathione Peroxidase Mimics: Reaction Mechanism and Energetics
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Reduction of Hydrogen Peroxide by Glutathione Peroxidase Mimics: Reaction Mechanism and Energetics

机译：谷胱甘肽过氧化物酶模拟物还原过氧化氢：反应机理和能量学

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摘要

The reaction mechanism for the reduction of hydrogen peroxide by N,N-dimethylbenzylamine diselenide, its selenol analogue, and the charged analogues of the diselenide and selenol are elucidated using reliable electronic structure techniques. It is found that the reaction using the diselenide has a large Gibbs energy barrier of 173.5 kJ/mol. The cationic diselenide, with both amines protonated, shows a lower barrier of 103.5 kJ/mol. Both diselenide species show significant Se-Se bond lengthening upon oxidation. An unusual two-step mechanism is found for the selenol with barriers of 136.3 and 141.9 kJ/mol, respectively, showing that it is unlikely that the selenol is the active form. The zwitterion, selenolate, and protonated amine analogues of the selenol show one-step reactions with energy barriers of 82.7, 92.7, and 102.3 kJ/mol, respectively. The zwitterion of the selenol shows the most favorable reaction energies, which is in good agreement with proposed mechanisms for this reaction.
机译：使用可靠的电子结构技术阐明了N，N-二甲基苄胺二硒化物，其硒醇类似物以及二硒化物和硒醇的带电荷类似物还原过氧化氢的反应机理。发现使用二硒化物的反应具有173.5kJ / mol的大吉布斯能垒。两种胺都质子化的阳离子二硒化物显示出较低的势垒，为103.5 kJ / mol。两种二硒化物在氧化时均显示出明显的Se-Se键加长。发现硒醇的不寻常的两步机理分别具有136.3和141.9 kJ / mol的势垒，表明硒醇不太可能是活性形式。硒醇的两性离子，硒酸酯和质子化的胺类似物显示出一步反应，分别具有82.7、92.7和102.3 kJ / mol的能垒。硒醇的两性离子显示出最有利的反应能量，这与提出的该反应机理非常吻合。

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