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.