Research Article
Computational Study on the Intramolecular Carbene-CO Coupling in M(CH2)(CO)3 Radicals (M = Co, Rh, Ir)
Table 1
Reaction Gibbs free energies and free energy barriers for the carbene-carbonyl couplings.
| | Reaction | (kcal/mol) | (kcal/mol) |
| | 1Co→2TSCo→3Co (gas phase) | −13.7 | 3.2 | | 1Co→2TSCo→3Co (CH2Cl2) | −18.3 | 1.6 | | 1Rh→2TSRh→3Rh (gas phase) | −9.1 | 5.6 | | 1Rh→2TSRh→3Rh (CH2Cl2) | −13.3 | 5.4 | | 1Ir→2TSIr→3Ir (gas phase) | 1.4 | 11.1 | | 1Ir→2TSIr→3Ir (CH2Cl2) | −3.9 | 10.8 |
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