ArticleFaraday discussions2023
A substrate descriptor based approach for the prediction and understanding of the regioselectivity in caged catalyzed hydroformylation.
Article in Faraday discussions, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Computational tools for the prediction of site- and regioselectivity of organic reactions.Chemical science · 2025Review
- Hydrogenation Versus Hydrosilylation: The Substantial Impact of a Palladium Capsule on the Catalytic Outcome.Molecules (Basel, Switzerland) · 2024Article
- Substrate scope driven optimization of an encapsulated hydroformylation catalyst.Catalysis science & technology · 2024Article
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The use of data driven tools to predict the selectivity of homogeneous catalysts has received considerable attention in the past years. In these studies often the catalyst structure is varied, but the use of substrate descriptors to rationalize the catalytic outcome is relatively unexplored. To study whether this may be an effective tool, we investigated both an encapsulated and a non-encapsulated rhodium based catalyst in the hydroformylation reaction of 41 terminal alkenes. For the non-encapsulated catalyst, CAT2, the regioselectivity of the acquired substrate scope could be predicted with high accuracy using the Δ
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