Theoretical insights into the mechanism and origin of chemoselectivity in the catalyst- and directing group-dependent oxidative cyclization of diynes with pyridine N-oxides

The mechanisms and origin of the chemoselectivity of Cu( i )- and Au( i )-catalyzed oxidation of diynes for the divergent syntheses of two different N-heterocycles, substituted pyrroles and dihydroindeno[1,2-c]pyrrol-3(2 H )-ones, were elucidated using density functional theory.