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Issue 77, 2018
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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

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Abstract

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.

Graphical abstract: 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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Publication details

The article was received on 17 Jul 2018, accepted on 31 Aug 2018 and first published on 01 Sep 2018


Article type: Communication
DOI: 10.1039/C8CC05788E
Citation: Chem. Commun., 2018,54, 10870-10873

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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

    C. Zhang, Y. Lu, R. Zhao, W. Menberu, J. Guo and Z. Wang, Chem. Commun., 2018, 54, 10870
    DOI: 10.1039/C8CC05788E

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