Regioselective Palladium-Catalyzed Oxidative (Het)Arylation and Oxidative Alkenylation of Imidazo[1,2-b]pyridazines: A Computational Study

Abstract This study reports the first example of regioselective palladium-catalyzed oxidative (het)arylation and oxidative alkenylation of imidazo[1,2-b]pyridazines using Pd(OAc)₂ as catalyst and Ag₂CO₃ as base. The method enables direct C3–H functionalization with alkenes, arenes, and (hetero)arenes, yielding diverse products in good to excellent yields. DFT calculations supported a concerted metalation-deprotonation (CMD) mechanism, highlighting the role of electronic and steric factors in regioselectivity. This approach provides a step- and atom-economical route to polysubstituted imidazo[1,2-b]pyridazines.