A comparative DFT study of TBD-catalyzed reactions of amines with CO2 and hydrosilane: the effect of solvent polarity on the mechanistic preference and the origins of chemoselectivities
A comparative DFT study of TBD-catalyzed reactions of amines with CO2 and hydrosilane: the effect of solvent polarity on the mechanistic preference and the origins of chemoselectivities
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TBD 催化胺与 CO2 和氢硅烷反应的比较 DFT 研究：溶剂极性对机械偏好和化学选择性起源的影响
DOI：
10.1039/c8cc05788e
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发表时间：
2018
影响因子：
4.9
通讯作者：
Zhi Xiang Wang
中科院分区：
文献类型：
--
作者：
Chaoshen Zhang;Yu Lu;Ruihua Zhao;Wasihun Menberu;Ji;ong Guo;Zhi Xiang Wang
DFT 比较机理研究揭示了 TBD 催化的胺与 CO2 和氢硅烷的反应可能会经历中性机制或涉及自由离子的机制，具体取决于溶剂的极性。胺的亲核性是决定甲酰胺或缩醛胺/N-甲基化胺反应的化学选择性的重要因素。
A DFT comparative mechanistic study unveils that the TBD-catalyzed reactions of amines with CO2 and hydrosilanes may either undergo a neutral mechanism or a mechanism involving free ions, depending on the polarity of the solvent. The nucleophilicity of the amines is an important factor to determine the chemoselectivities of the reactions to give formamide or aminal/N-methylated amine.