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Updated: Jul 10, 2026

Development of Heterogeneous Enantioselective Catalysts using Chiral Metal-Organic Frameworks (MOFs)
Published on: January 17, 2020
Mechanism of the MoO2Cl2-catalyzed hydrosilylation: a DFT study
Markus Drees1, Thomas Strassner
1Technische Universitaet Dresden, Professur fuer Physikalische Organische Chemie, Bergstr. 66, D-01062 Dresden, Germany.
Abstract:
A detailed mechanistic study of the hydrosilylation of benzaldehyde catalyzed by MoO2Cl2 is reported. On the basis of DFT calculations (B3LYP/6-311++G**), a reaction pathway via initial silane activation is proposed. SiH and CH activation energies by other metal-oxo compounds like RuO4, OsO4, and MnO4- are compared to MoO2Cl2. MO4-type metal-oxo compounds follow a different mechanism, forming highly exergonic intermediates, which prevent a catalytic reaction, whereas MoO2Cl2 prefers a reaction pathway via thermoneutral intermediates.
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