The catalytic coupling of two organic units by way of a transition metal compound and a reducing agent is a common motif in modern organic chemistry. One such class of reactions is nickel-catalyzed enone-alkyne couplings. While many mechanistic aspects of this reaction family have been explored in recent years, there remain many open questions. Of particular interest to this study is the role catalyst ligand and reducing agent choices play in final product constitution. We have used density function theory to explore this interesting behavior and begin developing insight to the principles governing final reaction outcome given a combined ligand/reducing agent selection.

Towards an understanding of combined ligand/reducing-agent effects on nickel-catalyzed coupling reactions using density functional theory

251st National Meeting (2016)

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