Density Functional Study of the Migratory Insertion Step in the Carbonylation of Methanol Catalyzed by [M(CO)2I2]- (M = Rh, Ir)

Abstract

Quantum-mechanical calculations based on density functional theory (DFT) have been carried out on the migratory insertion process [M(CO)2I3(CH3)]- → [M(CO)I3(COCH3)]- (M = Rh, Ir), which represents...