A substrate descriptor based approach for the prediction and understanding of the regioselectivity in caged catalyzed hydroformylation.

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 Δ¹³C NMR shift of the alkene carbon atoms as a descriptor (R² = 0.74) and when combined with a computed intensity of the CC stretch vibration (I

SUBMITTER: Linnebank PR 

PROVIDER: S-EPMC10416704 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature