The annulation of -hydroxyoximes and 1,3-diyne to synthesize alkynylated isoquinolines regioselectively catalyzed by ruthenium: a theoretical study.

The mechanisms of the regioselective annulation of -hydroxyoximes and 1,3-diyne to synthesize alkynylated isoquinolines by using the catalyst [RuCl(-cymene)] have been theoretically investigated with the aid of density functional theory (DFT) calculations. The role of the additive KPF employed in this experiment is clarified based on our mechanistic studies. PF could displace one free Cl to activate the proximal arene C-H bond the achievable outer-sphere base-assisted concerted metalation/deprotonation mechanisms.