一项密度泛函理论（DFT）研究揭示了在没有外源添加剂的情况下，钌（II）钳形配合物催化胺与一氧化碳和氢气进行N-甲酰化反应时氢被活化的秘密。
A DFT study unveils the secret of how H is activated in the N-formylation of amines with CO and H catalyzed by Ru(ii) pincer complexes in the absence of exogenous additives.
作者信息
Lu Yu, Liu Zheyuan, Guo Jiandong, Qu Shuanglin, Zhao Ruihua, Wang Zhi-Xiang
机构信息
School of Chemistry and Chemical Engineering, University of Chinese Academy of Sciences. Jia #19, Yuquan Road, Beijing, 100039, China.
出版信息
Chem Commun (Camb). 2017 Nov 7;53(89):12148-12151. doi: 10.1039/c7cc06795j.
PMID:29075699
Abstract
We herein report a new H activation mechanism to elucidate the N-formylation of amines with CO and H, catalyzed by Ru(ii) pincer complexes in the absence of exogenous additives. Furthermore, we show that the mechanism could be applied to other types of Ru(ii) pincer complexes and computed iron analogs.
摘要
我们在此报告一种新的氢活化机制，以阐明在无外源添加剂的情况下，钌（II）钳形配合物催化胺与一氧化碳和氢气的N-甲酰化反应。此外，我们表明该机制可应用于其他类型的钌（II）钳形配合物和计算得到的铁类似物。
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