Table 8. Relative Energies (Including ZPE) and Gibbs Free Energies at 298 K, in kcal mol–1, in the HAT Hydrogen Abstractions by •OH Radical, in Pentylethanoate.
| path | ΔE1 | E‡ | ΔE | ΔG1 | ΔG‡ | ΔG |
|---|---|---|---|---|---|---|
| solvent = pentylethanoate | ||||||
| C3 | –2.62 | 1.39 | –38.26 | 1.76 | 7.72 | –41.20 |
| C4 | –2.70 | 0.19 | –39.27 | 1.63 | 6.32 | –42.46 |
| Cα proximal | –2.98 | 0.30 | –27.02 | 2.16 | 6.19 | –30.31 |
| Cα distal | –2.98 | –0.50 | –27.02 | 2.16 | 5.22 | –30.30 |
| Cβ proximal | –3.13 | 0.84 | –30.09 | 1.36 | 6.35 | –33.61 |
| Cβ distal | –3.13 | 1.03 | –30.03 | 1.36 | 6.62 | –33.90 |
| C NH2 | –7.13 | 0.33 | –17.99 | –2.30 | 6.17 | –21.42 |