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首页> 外文期刊>RSC Advances >Density functional investigations on the catalytic cycle of the hydrogenation of aldehydes catalyzed by an enhanced ruthenium complex: an alcohol-bridged autocatalytic process
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Density functional investigations on the catalytic cycle of the hydrogenation of aldehydes catalyzed by an enhanced ruthenium complex: an alcohol-bridged autocatalytic process

机译：增强钌配合物催化醛加氢催化循环的密度泛函研究：醇桥联的自催化过程

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摘要

A novel ruthenium complex developed by Casey exhibits some outstanding features such as effective antidimerization, highlighted catalytic activity and a mild reaction condition. Density functional theory (DFT) was used to explore the catalytic cycle of the hydrogenation of PhCHO catalyzed by this enhanced ruthenium complex. The catalytic cycle of aldehyde hydrogenation involves two stages, hydrogen transfer and regeneration of the active catalyst, which can be achieved by means of a concerted outer-sphere hydrogen transfer and an intramolecular hydrogen migration, respectively. Hydrogen transfer is the ratedetermining step in the total catalytic hydrogenation cycle, having a low free energy barrier of 16.2 kcal mol(-1). The hydrogenated product, alcohol, can remarkably improve the regeneration activity of the catalyst via an alcohol-mediated intramolecular hydrogen migration. The free energy barrier of regeneration of the active catalyst is only 13.8 kcal mol(-1). This catalytic hydrogenation of aldehyde is demonstrated to be an autocatalytic process.
机译：凯西开发的新型钌络合物具有一些突出的特征，例如有效的抗二聚作用，突出的催化活性和温和的反应条件。密度泛函理论（DFT）用于探索这种增强的钌配合物催化的PhCHO氢化的催化循环。醛加氢的催化循环涉及两个阶段，即氢转移和活性催化剂的再生，这可以分别通过协同的外球氢转移和分子内氢转移来实现。氢转移是整个催化氢化循环中确定的步骤，具有16.2 kcal mol（-1）的低自由能垒。氢化产物醇可通过醇介导的分子内氢迁移显着改善催化剂的再生活性。活性催化剂再生的自由能垒仅为13.8 kcal mol（-1）。醛的这种催化氢化被证明是自催化过程。

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