Table 6.
The computed O−H Bond Dissociation Energies (BDE) from the compounds 5a–l.
| Compound | Position of the Phenol Group | O−H BDE | ||
|---|---|---|---|---|
| Hartrees | Kcal/mol | KJ/mol | ||
| 5a | - | 0.145 | 90.826 | 380.014 |
| 5b | - | 0.145 | 90.801 | 379.909 |
| 5c | - | 0.142 | 88.818 | 371.613 |
| 5d | - | 0.135 | 84.431 | 353.260 |
| 5e | - | 0.142 | 89.326 | 373.739 |
| 5f | ortho | 0.114 | 71.561 | 299.411 |
| meta | 0.114 | 71.668 | 299.858 | |
| 5g | - | 0.146 | 91.610 | 383.296 |
| 5h | - | 0.140 | 87.657 | 366.755 |
| 5i | - | 0.143 | 89.627 | 374.999 |
| 5j | - | 0.141 | 88.344 | 369.633 |
| 5k | ortho | 0.143 | 89.684 | 375.236 |
| para | 0.140 | 87.826 | 367.464 | |
| 5l | meta | 0.153 | 95.971 | 401.543 |
| para | 0.132 | 82.963 | 347.117 | |