Abstract
AbstractDensity functional theory calculations were performed to study the reaction mechanism of Rh(I)‐catalyzed, P(III)‐directed regioselective CH arylation of indole with anhydride through decarbonylative cross‐coupling. This mechanism involves four major steps: CH activation, oxidative addition, decarbonylation, and reductive elimination. Through this theoretic study, we find that the CH bond activation was accomplished by the hydrogen carbonate (−HCO3)‐assisted concerted metalation‐deprotonation (CMD) process, not through the oxidative addition of Rh(I)‐catalyst. Meanwhile, our calculation results indicate that the regioselectivity of CH bond arylation of indole with anhydride can be attributed to the relative stability of the CMD transition states in the CH bond activation process. Moreover, in the CH activation step, the base (−HCO3) is not coordinated with the Rh center.
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