A Theoretical Study on the 1,2-Bis-Silylation of Internal Alkynes Catalyzed by Ni-NHC: Understanding the Influential Factors on Catalyst Conversion, Stability, and Reactivity

In this study, we explored the reaction mechanism of Ni-NHC-catalyzed 1,2-bis-silylation of internal alkynes, comparing and discussing the reactivity and stability of various Ni-NHC catalysts. The following conclusions were drawn: (1) The reaction mechanism of 1,2-bis-silylation of internal alkynes remains consistent across different catalyst structures, highlighting that the substrate is the primary factor influencing the catalyst’s existence form; (2) Among various Ni-NHC catalysts, [Ni(NHC)₂] emerges as the most stable structure, while [Ni(NHC)(η²-COD)] exhibits the highest catalytic activity. This underscores the significance of maintaining M-(η²-COD) ligand bonding for enhancing the catalytic activity of the catalysts.