DFT Studies on Copper-Catalyzed Hydrocarboxylation
of Alkynes Using CO<sub>2</sub> and Hydrosilanes
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Abstract
In
this paper, DFT calculations have been carried out to study
the reaction mechanism of copper-catalyzed hydrocarboxylation of alkynes
using CO<sub>2</sub> and hydrosilanes. In addition to hydrocarboxylation
of alkynes, possible competitive reactions such as hydrosilylation
of alkynes, hydrosilylation of CO<sub>2</sub>, 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
