Amine formylation with CO2 and H2 catalyzed by heterogeneous Pd/PAL catalyst

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Formylation or methylation: what determines the chemoselectivity of the reaction of amine, CO2, and hydrosilane catalyzed by 1,3,2-diazaphospholene?† †Electronic supplementary information (ESI) available: Additional computational results, energies, and Cartesian coordinates of the optimized structures. See DOI: 10.1039/c7sc00824d

DFT computations have been performed to gain insight into the mechanisms of formylation/methylation of amines (e.g. methylaniline (1a)/2,2,4,4-tetramethylpiperidine (2a)) with CO2 and hydrosilane ([Si]H2, [Si] 1⁄4 Ph2Si), catalyzed by 1,3,2-diazaphospholene ([NHP]H). Different from the generally proposed sequential mechanism for the methylation of amine with CO2, i.e. methylation proceeds via f...

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ژورنال

عنوان ژورنال: Chinese Journal of Catalysis

سال: 2019

ISSN: 1872-2067

DOI: 10.1016/s1872-2067(19)63397-8