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• W2136622538 endingPage "365" @default.
• W2136622538 startingPage "349" @default.
• W2136622538 abstract "We here report a computational approach on the mechanism of allylicamination reactions using allyl-alcohols and amines as the substrates and phosphoramidite palladium catalyst 1a, which operates in the presence of catalytic amount of 1,3-diethylurea as a co-catalyst. DFT calculations showed a cooperative hydrogen-bonding array between the urea moiety and the hydroxyl group of the allyl alcohol, which strengthens the hydrogen bond between the O-H moiety of the coordinated allyl-alcohol and the carbonyl-moiety of the ligand. This hydrogen bond pattern facilitates the (rate-limiting) C-O oxidative addition step and leads to lower energy isomers throughout the catalytic cycle, clarifying the role of the urea-moiety." @default.
• W2136622538 created "2016-06-24" @default.
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• W2136622538 date "2015-03-11" @default.
• W2136622538 modified "2023-09-25" @default.
• W2136622538 title "A Mechanistic Study of Direct Activation of Allylic Alcohols in Palladium Catalyzed Amination Reactions" @default.
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• W2136622538 doi "https://doi.org/10.3390/catal5010349" @default.
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