Table 4. Distortion and Interaction Energies for the C–H Activation of 1r with Ru and Pd Catalysts, And Elongation of the C–H Bond at the TS Geometrya.
| TS-M3 | ΔG⧧ | ΔE⧧ | ΔEdist(M) | ΔEdist(ArFH) | ΔEint | ΔdC–H |
|---|---|---|---|---|---|---|
| Ru(a) | 41.5 | 24.8 | 28.6 | 26.9 | –30.7 | 0.235 |
| Ru(b) | 44.2 | 28.2 | 29.0 | 29.5 | –30.4 | 0.245 |
| Ru(c) | 38.0 | 22.3 | 28.0 | 25.7 | –31.5 | 0.221 |
| Pd(a) | 32.8 | 21.0 | 21.1 | 34.3 | –34.4 | 0.291 |
| Pd(b) | 37.9 | 26.3 | 21.6 | 39.8 | –35.0 | 0.318 |
| Pd(c) | 34.9 | 24.7 | 21.7 | 37.9 | –34.9 | 0.313 |
a
Calculated energies in kcal/mol, and C–H elongations (referred to as the C–H distance in the arene ground state) in Å.