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†,Chemical Communications

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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†
Chemical Communications ( IF 4.9 ) Pub Date : 2018-09-01 00:00:00 , DOI: 10.1039/c8cc05788e
Chaoshen Zhang _{1,

2,

3,

4} , Yu Lu _{1,

2,

3,

4} , Ruihua Zhao _{1,

2,

3,

4} , Wasihun Menberu _{1,

2,

3,

4} , Jiandong Guo _{1,

2,

3,

4} , Zhi-Xiang Wang _{1,

2,

3,

4}

Affiliation

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.

中文翻译：

DBD对胺与CO ₂和氢硅烷的TBD催化反应的比较DFT研究：溶剂极性对机械偏好和化学选择性起源的影响†

DFT比较机理研究表明，取决于溶剂的极性，TBD催化的胺与CO ₂和氢硅烷的反应可能经历中性机理或涉及游离离子的机理。胺的亲核性是确定给出甲酰胺或氨基/ N-甲基化胺的反应的化学选择性的重要因素。

更新日期：2018-09-01

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