volume 15, issue 34, P7131-7139 2017
DOI: 10.1039/c7ob01494e
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Abstract: Transition metal-catalyzed hydroalkenylation is widely applied in organic synthesis to construct carbon-carbon bonds and synthesize substituted alkenes. In this work, the mechanism and regioselectivities of [(NHC)NiH]-catalyzed intramolecular cycloisomerization of dienes are studied by density functional theory (DFT) calculations. Through an initial hydride insertion, [(NHC)NiH] reacts with the diene substrate to generate the alkyl nickel species. This alkyl nickel species is the resting state of the catalytic…

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