Mechanistic Insights into Activation of Carbon Monoxide, Carbon Dioxide, and Nitrous Oxide by Acyclic Silylene

Owing to an empty p orbital and a lone pair of electrons on the Si center, silylene exhibits reactivity similar to a transition-metal system capable of activating H2/C–H bonds and small molecules. In this work, with the aid of density functional theory calculations, we systematically investigated the reactions of an acyclic silylene with CO, CO2, and N2O. The detailed mechanisms obtained lead to an in-depth understanding of the silylene single-site ambiphilic reactivity.