DFT Study on Mechanism of Ni–Al Bimetallic-Catalyzed C–H Cyclization to Construct Tricyclic Imidazoles: Roles of NHC Ligand and AlMe3
Cong Zhang,
Guorong Li,
Zhenfeng Shang
et al.
Abstract:The mechanism of the Ni–Al
bimetallic-catalyzed
C–H
cyclization to construct tricyclic imidazoles is investigated using
density functional theory calculations. The calculation result shows
that the reaction mechanism involves sequential steps of substrate
coordination, ligand-to-ligand hydrogen transfer (LLHT), and C–C
reductive elimination to produce the final product tricyclic imidazole.
The LLHT step is calculated to be the rate-determining step. The oxidative
addition of the benzimidazole C–H bond to the N… Show more
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