4. CONCLUSIONS
DFT calculations were employed to study the mechanism of coupling reaction of N-methoxybenzamide with alkyl-terminated enyne catalyzed by Cp*Rh(OAc)2. For both of the two reactions, the steps include N−H activation, C−H cleavage, enyne insertion, 1,4-Rh migration, and reductive elimination, respectively. Through the addition of NaOAc and changing solvent, the product transforms from P1 in reaction A to P2 in reaction B. NPA charge calculation was performed to reveal the origin of regioselectivity for reaction B. The calculated results suggest that the electronic effect and steric effect account for the regioselectivity collectively.