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Updated: Jan 6, 2026

Development of Heterogeneous Enantioselective Catalysts using Chiral Metal-Organic Frameworks MOFs
Published on: January 17, 2020
Chiral surface control in the Soai reaction: a DFT study of α-quartz-induced enantioselective autocatalysis
1N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation. ilyaiochem@gmail.com.
Abstract:
The mechanism of enantioselectivity generation in the Soai reaction induced by chiral α-quartz surfaces was modeled using DFT computations. Analyzing transition states for S- and R-product formation on d- and l-quartz revealed key stabilizing interactions, including hydrogen bonding and zinc coordination with the surface. Computed mirror-symmetric energy profiles for the reactions with d- and l-quartz systems correspond to the experimentally observed handedness of the product and demonstrate how the surface chirality controls the stereochemistry of the reaction.
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