Research Article
Computational Study on the Intramolecular Carbene-CO Coupling in M(CH2)(CO)3 Radicals (M = Co, Rh, Ir)
Table 4
Natural spin density for all complexes and transition states within this study.
| Complexes | Natural spin density | Metal | Cmethylene |
| 1Co | 0.224 | 0.434 | 1Rh | 0.003 | 0.829 | 1Ir | ā0.004 | 0.747 | 2TSCo | 0.174 | 0.720 | 2TSRh | 0.047 | 0.812 | 2TSIr | 0.053 | 0.706 | 3Co | 0.720 | 0.032 | 3Rh | 0.368 | 0.048 | 3Ir | 0.343 | 0.031 |
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