Research Article
Computational Study on the Intramolecular Carbene-CO Coupling in M(CH2)(CO)3 Radicals (M = Co, Rh, Ir)
Table 3
Reaction Gibbs free energies for the ketene elimination step.
| | Reaction | (kcal/mol) | (kcal/mol) |
| | 4Co→5Co + ketene (gas phase) | 12.4 | — | | 4Co→5Co + ketene (CH2Cl2) | 7.7 | — | | 4Rh→5Rh + ketene (gas phase) | 4.2 | — | | 4Rh→5Rh + ketene (CH2Cl2) | 0.8 | — | | 4Ir→5Ir + ketene (gas phase) | 9.6 | — | | 4Ir→5Ir + ketene (CH2Cl2) | 5.3 | — |
|
|
