Table 6.
Delocalization of lone pairs for hydrogen bond acceptors O26 and F32 with unoccupied non-Lewis antibonding and Rydberg orbitals calculated using MP2/6-311+G*.
| Lone pair (Hartree) | Antibonding (BD*) or Rydberg (RY*) | E(kcal/mol) |
|---|---|---|
| O26-LP113 (-0.92961) | RY* C1-133 | 22.48 |
| BD* C1-C9 | 2.75 | |
| O26-LP114 (-0.41585) | BD* C1-N24 | 33.05 |
| BD* C1-C9 | 25.12 | |
| O28-LP117 (-0.96411) | RY* C1-184 | 21.27 |
| BD* C4-C21 | 2.28 | |
| O28-LP118 (-0.45250) | BD* C4-C21 | 22.70 |
| BD* C4-N24 | 27.59 | |
| F32-LP127 (-1.46603) | RY* C22-491 | 6.88 |
| RY* C22-492 | 2.29 | |
| F32-LP128 (-0.69947) | BD* C5-C22 | 7.34 |
| BD* C22-F30 | 5.24 | |
| F32-LP129 (-0.69627) | BD* C22-F30 | 13.17 |
| BD* C22-F31 | 12.81 |