Abstract
Abstract The mechanism of ethene hydroformylation catalyzed by a heterobimetallic complex HRh(CO)(PH3)(µ‐PH2)2‐ Cr(CO)4 was investigated by density functional theory (DFT). Both the associative and dissociative mechanisms were studied, and the results were compared. It was found that the introduction of Cr(CO)4 moiety did not remodel the mechanism of hydroformylation of simple alkenes. The dissociative mechanism is predominant. The carbonyl insertion is the rate‐limiting step for the whole catalytic cycle with a free energy barrier of 91.15 kJ/mol at 298.15 K and 101.325 kPa. The aldehyde elimination step was predicted to be irreversible. These results are in good agreement with the previous theoretical and experimental studies.
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