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.