A comparative theoretical study on CO insertion into Rh-C bond

A DFT study on CO insertion into Rh-C(alkylethyl, ethenyl, 2-propenyl, trans-propenyl, cis-propenyl, and allyl) bonds were carried out comprehensively. All structures were optimized completely and the mechanism of the CO insertion was discussed in detail. The present results indicated that except for the CO insertion into Rh-C(allyl), other CO insertions were feasible from the thermodynamics point of view. The CO insertion into Rh-C(cis-propenyl) was the easiest process with 24.42 kJ/mol of the lowest activation free energy and the most difficult was the CO insertion into Rh-C(allyl). Also, entropy played a critical role in the CO insertion except for the CO insertion into Rh-C(ethenyl).