Theoretical studies on the role of silver salt additives in palladium catalysis
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A wide variety of additives are frequently used in homogenous transition-metal catalyzed reactions, however, their role at the molecular level has not been well understood. An exhaustive mechanistic study has been done to find the plausible role of silver additives in seven different palladium catalyzed reactions by locating all conceivable transition states (both in the presence and the absence of additives) for the key steps of the reaction. The lower energy transition states display intermetallic Pd--Ag interaction with bridging ligands such as acetate, triflate, etc., bringing the two metals together. These results provide credence to existence of heterobimetallic (Pd--Ag) cooperativity in palladium catalyzed homogenous reactions with silver salts as additives.