Formation of pyridine from acetylenes and nitriles catalyzed by RuCpCl, CoCp, and RhCp derivatives - A computational mechanistic study

The mechanism of the catalytic formation of pyridines from the coupling of two alkynes and the nitriles NCR (R = H, Me, Cl, COOMe) with the fragments CpRuCl, CpCo, and CpRh has been investigated by means of DFT/B3LYP calculations.