Correspondent author emails: zj810810@163.com and
30221978@qq.com
Abstract:The
mechanisms of Cp*Rh(OAc)2-catalyzed coupling reaction of
N-methoxybenzamide with alkyl-terminated enyne have been investigated by
density functional theory (DFT) calculations. With the addition of NaOAc
and changing solvent, the product transforms from lactam P1 in
reaction A to iminolactone P2 in reaction B, due to the formed
stable OAc- coordinated intermediate. The electronic
effect and steric effect account for the observed regioselectivity in
reaction B collectively.
KEYWORDS: DFT; Cp*Rh(OAc)2; selectivity; NaOAc