Density Functional Theory Mechanistic Study of Ni-Catalyzed Reductive Alkyne–Alkyne Cyclodimerization: Oxidative Cyclization versus Outer-Sphere Proton Transfer

Density functional theory mechanistic study of the nickel-catalyzed reductive alkyne–alkyne cyclodimerization with CH3OH/BEt3 unveils that, after forming a nickel-alkyne π complex, the reaction pre...