A theoretical investigation on palladium-catalyzed one-pot coupling of aryl iodides, alkynes, and amines through CN bond cleavage for the synthesis of indole derivatives
Abstract:Detailed mechanism of one-pot coupling of aryl iodides, alkynes, and amines catalyzed by a palladium complexes is studied using density functional theory. The reaction of threecomponent proceeds in four steps after the insertion of alkyne into CAI bond. The four-component case comprises eight steps incorporating two times of nucleophilic addition. The CAN bond cleavage is rate-limiting. The reaction sequence is maintained the same. The function of metal Pd is reflected by the coordination ability and electroph… Show more
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