Computational and Experimental Study on Electrocarboxylation of Benzalacetone

Electrocarboxylation of benzalacetone was studied experimentally and computationally. Only β-C carboxylate acid was obtained by potentiostatic electrolysis in the presence of CO₂ 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, Mg²⁺ played a crucial role in the stabilization of intermediates, thereby promoting carboxylation.