Mechanistic insights into tandem amine-borane dehydrogenation and alkene hydrogenation catalyzed by [Pd(NHC)(PCy<sub>3</sub>)]期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Mechanistic insights into tandem amine-borane dehydrogenation and alkene hydrogenation catalyzed by [Pd(NHC)(PCy₃)]

Authors:	Yi Zhang Ping Wang Yun Gao Ye Zhang Zheng-Hang Qi Wei Liu Yong Wang

Affiliation:	College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123, PR China

Abstract:	The mechanism of tandem dimethylamine-borane (NHMe₂BH₃, DMAB) dehydrogenation and alkene hydrogenation catalyzed by Pd(NHC)(PMe₃)] are investigated by density functional theory (DFT) calculations NHC = N,N′-bis(2,6-diisopropylphenyl) imidazole-2-ylidene]. Four possible DMAB dehydrogenation mechanisms have been carefully investigated involving concerted B
Keywords:	Dimethylamine-borane Dehydrogenation mechanism Density functional theory Hydrogenation Proton transfer
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