Yang Zhou, Xuemin Cui, Yanting Yang* and Zhi-Zhong Xie*,
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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.
期刊介绍：
Organometallics is the flagship journal of organometallic chemistry and records progress in one of the most active fields of science, bridging organic and inorganic chemistry. The journal publishes Articles, Communications, Reviews, and Tutorials (instructional overviews) that depict research on the synthesis, structure, bonding, chemical reactivity, and reaction mechanisms for a variety of applications, including catalyst design and catalytic processes; main-group, transition-metal, and lanthanide and actinide metal chemistry; synthetic aspects of polymer science and materials science; and bioorganometallic chemistry.
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