Density Functional Theory Study on Visible‐Light‐Driven Photocatalytic Carboxylation of Alkenes with CO 2

Since cleaving C–C bonds for carboxylation with CO 2 is far more challenging because of their inherent and less favorable orbital directionality for interacting with transition metals, a photocatalytic approach for the deconstructive carboxylation of alkenes with CO 2 , is a remarkable methodology for producing carboxylic acids. Density functional theory (DFT) calculations have been carried out to study visible‐light‐driven photocatalytic deconstructive carboxylation of alkenes with CO 2 , which is reported by the Meng's group. The calculation results also confirm the experimental observation that under photoredox catalysis, α ‐amino radicals can be captured by C=C bonds to form hydroaminoalkylation products.