Table 3.
Frontier orbital energies (HOMO, and LUMO), HLG, and electrostatic potential energy (EPE) of AGP and selected AGP analogs
| Compounds | HOMO (eV) | LUMO (eV) | HLG (eV) | EPE kcal/mol | |
|---|---|---|---|---|---|
| Min | Max | ||||
| AGP | − 6.54 | − 1.28 | 5.26 | − 48.97 | 65.08 |
| Ana1 | − 6.87 | − 1.29 | 5.58 | − 48.81 | 62.89 |
| Ana2 | − 6.48 | − 1.30 | 5.18 | − 49.39 | 64.89 |
| Ana3 | − 6.31 | − 1.37 | 4.94 | − 48.07 | 65.86 |
| Ana4 | − 6.49 | − 1.32 | 5.17 | − 48.40 | 63.70 |
| Ana5 | − 7.09 | − 1.31 | 5.78 | − 48.66 | 64.28 |
EPE electrostatic potential energy, HLG HOMO–LUMO Gap, HOMO highest occupied molecular orbital, LUMO lowest unoccupied molecular orbital