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Theoretical study of Ni(0)-catalyzed intermolecular hydroamination of branched 1,3-dienes: reaction mechanism, regioselectivity, enantioselectivity, and prediction of the ligand.
J Mol Model
December 2024
College of Chemistry and Material Science, Shandong Agricultural University, Taian, Shandong, 271018, People's Republic of China.
Context: Nickel-catalyzed hydroamination of dienes with phenylmethanamines was studied theoretically to investigate reaction mechanism. These calculated results revealed that Ni-catalyzed hydroamination began with the O - H bond activation of trifluoroethanol, including three important elementary steps: the ligand-to-ligand hydrogen migration, the nucleophilic attack of phenylmethanamine, and hydrogen migration. The nucleophilic attack of phenylmethanamine was the rate-determining step, and the branched product of 3,4-addition with (S)-chirality was the most dominant.
View Article and Find Full Text PDFOn the Nature of C(sp)-C(sp) Bond Formation in Nickel-Catalyzed Tertiary Radical Cross-Couplings: A Case Study of Ni/Photoredox Catalytic Cross-Coupling of Alkyl Radicals and Aryl Halides.
J Am Chem Soc
April 2020
Department of Chemistry and Biochemistry, University of Maryland, College Park, Maryland 20742, United States.
The merger of photoredox and nickel catalysis has enabled the construction of quaternary centers. However, the mechanism, role of the ligand, and effect of the spin state for this transformation and related Ni-catalyzed cross-couplings involving tertiary alkyl radicals in combination with bipyridine and diketonate ligands remain unknown. Several mechanisms have been proposed, all invoking a key Ni(III) species prior to undergoing irreversible inner-sphere reductive elimination.
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