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Free energy profile for the pathways leading to the formation of C–C coupling product 3 and C–N coupling product 4 involving dcpe-free copper systems. Computational studies were performed at the B3LYP-D3/6-311++G(d,p)-SDDTHF(SMD)//B3LYP-D3/6-31G(d)-SDD level of theory. Energies are relative to complex C combined with those of the relevant substrates.
