DFT Studies on Copper-Catalyzed Hydrocarboxylation of Alkynes Using CO₂ and Hydrosilanes

In this paper, DFT calculations have been carried out to study the reaction mechanism of copper-catalyzed hydrocarboxylation of alkynes using CO₂ and hydrosilanes. In addition to hydrocarboxylation of alkynes, possible competitive reactions such as hydrosilylation of alkynes, hydrosilylation of CO₂, and silacarboxylation of alkynes have also been investigated and compared. Through these DFT calculations, we are able to understand the reason only hydrocarboxylation of alkynes has been observed experimentally