Theoretical Study on the Mechanism of Ru(II)-Catalyzed Intermolecular [3 + 2] Annulation between o-Toluic Acid and 3,5-Bis(trifluoromethyl)benzaldehyde: Octahedral vs Trigonal Bipyramidal
Dan-Yang Liu,
De-Cai Fang
Abstract:Density functional theory was utilized to investigate the mechanism of Ru(II)-catalyzed aromatic C−H activation and addition of aromatic aldehydes. The proposed catalytic cycle consists of C−H bond activation, aldehyde carbonyl insertion for C−C coupling, lactonization for the formation of the final product, product separation, and catalyst recovery. Our calculations suggest that Ru(OAc) 2 (PCy 3 ) (referred to as CAT) is the most favorable active catalyst, facilitating the C−H bond activation to form a fiveme… Show more
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