Abstract
The reaction mechanism of direct hydrogenation of amides to alcohols and amines catalyzed by a bipyridyl-based Ru(II)–PNN pincer complex has been investigated using the density functional theory computations. The overall catalytic cycle for dihydrogen activation and hydrogenation of N-methyl-acetamide (NMA) by the model catalyst (PNN)Ru(CO)(H) is presented in detail. The computational results show that the reaction occurs via metal–ligand cooperation involving aromatization/dearomatization of the PNN ligand. The catalytic cycle contains four steps involving activation of two H2, formation of the amine and formation of the alcohol. The highest free energy barrier for the whole reaction is 27.8kcal/mol, which appears in the process of formation of the amine. The overall catalytic reaction is exergonic by 10.3kcal/mol, which is the driving force for the catalytic reaction.
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