Computational and Experimental Study on Electrocarboxylation of Benzalacetone

Abstract Electrocarboxylation of benzalacetone was studied experimentally and computationally. Only β‐C carboxylate acid was obtained by potentiostatic electrolysis in the presence of CO 2 under mild conditions. Density functional theory calculations revealed that benzalacetone dicarboxylation, both at the O and β‐C positions rather than monocaboxylation at the β‐C position, occurred during the process. Moreover, Mg 2+ played a crucial role in the stabilization of intermediates, thereby promoting carboxylation.