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Updated: Nov 25, 2025
Development of Heterogeneous Enantioselective Catalysts using Chiral Metal-Organic Frameworks MOFs
Published on: January 17, 2020
Computational prediction on the catalytic activity of heterobimetallic complex featuring MM' triple bond in
Na Zhang1, Jinhui Mi1, Suhong Huo2
1College of Chemistry and Material Science, Key Laboratory of Inorganic and Nano Material, Hebei Normal University, Shijiazhuang, China.
Abstract:
A detailed reaction mechanism of acetylene cyclotrimerization catalyzed by V(i PrNPMe2 )3 Fe-PMe3 (denote as CAT), a heterobimetallic complex featuring V-Fe triple bond, was computationally investigated using density functional theory. The calculated results show that the first acetylene firstly attaches to the V atom of CAT to get a four-membered ring structure through [2 + 2] cycloaddition reaction. For the second acetylene addition, there are two cyclotrimerization mechanisms, outer sphere mechanism and inner mechanism. The inner sphere reaction pathway is the main reaction pathway. By replacing the V with Nb and Ta, Fe with Ru and Os, a series of new catalysts are screened computationally. The calculated results show that, all of the nine heterobimetallic complexes show high activity at mild condition. The energy barrier of the rate determining step is related to the natural population analysis (NPA) charge of M' and the Wiberg bond index (WBI) of M-M' bond. The more negative NPA charge of M' and the smaller WBI of M-M' bond, the lower energy barrier is.
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