Theoretical Insights into Pd-Catalyzed Dual γ-1,1-C(sp3)–H Activation of Aliphatic Carboxylic Acids: Mechanistic Pathways, Substituent Influence on Product Selectivity, Diastereoselectivity, and Additive Effects

Employing density functional theory (DFT) calculations, the study meticulously analyzes the mechanistic details of the Pd-catalyzed dual-γ-1,1-C(sp3)–H activation of aliphatic carboxylic acids. To explore the intrinsic nature of double C(sp3)–H...