The origin of ligand effects on pincer-Pd catalyzed hydrocarboxylation of allenes and alkenes was investigated using density functional theory (DFT) calculations. The computations reveal that the CO2 insertion into allylpalladium and benzylpalladium intermediates is the rate-determining step for both allene and alkene substrates. Distortion/interaction analysis indicates that CO2 insertion into the benzylpalladium intermediate via a 3-membered transition state has larger distortion energy than that of CO2 reacting with the allylpalladium intermediate through a 6-membered transition state. The linear relationships between the distortion energy and the activation energy are applicable for a series of PGeP-pincer ligands with different P-bound R substituents.
Catalysis Science & Technology – Royal Society of Chemistry
Published: May 15, 2018
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