DFT study on the ruthenium-catalyzed decarbonylative annulation of an alkyne with a six-membered hydroxychromone via C–H/C–C activation

We report a density functional theory study on the ruthenium-catalyzed decarbonylative annulation of an alkyne with a six-membered hydroxychromone via C–H/C–C activation.The plausible catalytic cycles involve O–H deprotonation,C–H activation,alkyne insertion and formal[3+2]cycloaddition,oxidative insertion and decarbonylation,reductive annulation and the recovery of the catalyst.