Article ; Online: A substrate descriptor based approach for the prediction and understanding of the regioselectivity in caged catalyzed hydroformylation.
Faraday discussions
2023 Volume 244, Page(s) 169–185
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 ... ...
| 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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| Language | English |
| Publishing date | 2023-08-11 |
| Publishing country | England |
| Document type | Journal Article |
| ISSN | 1364-5498 |
| ISSN (online) | 1364-5498 |
| DOI | 10.1039/d3fd00023k |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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