The oxalamide skeleton is a common structural motif in many biologically active molecules. These scaffolds can be synthesized via ruthenium pincer complex-catalyzed acceptorless dehydrogenative coupling of ethylene glycol and amines. In this study, we elucidate the mechanism of this oxalamide synthesis using density functional theory calculations. The rate-determining state is identified as the formation of molecular hydrogen following the oxidation of hydroxyacetamide to oxoacetamide. In predictive catalysis exercises, various modifications to the ruthenium pincer catalyst were investigated to assess their impact on the reactivity.

中文翻译：

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DFT法制备钌催化草酰胺的机理及优化


草酰酰胺骨架是许多生物活性分子中的常见结构基序。这些支架可以通过乙二醇和胺的钌钳络合物催化的无受体脱氢偶联合成。在这项研究中，我们使用密度泛函理论计算阐明了这种草酰胺合成的机制。速率决定状态被确定为羟基乙酰胺氧化成氧代乙酰胺后形成分子氢。在预测性催化练习中，研究了钌钳形催化剂的各种修饰，以评估它们对反应性的影响。