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.