Participation of donor and acceptor units in FMOs of studied molecules.
| Molecules | Donor (%) | Acceptor (%) | |
|---|---|---|---|
| IDSTR | HOMO | 77.9 | 22.1 |
| LUMO | 38.3 | 61.7 | |
| IDST1 | HOMO | 77.2 | 22.8 |
| LUMO | 36.3 | 63.7 | |
| IDST2 | HOMO | 76.5 | 23.5 |
| LUMO | 34.2 | 65.8 | |
| IDST3 | HOMO | 76.1 | 23.9 |
| LUMO | 33.6 | 66.4 | |
| IDST4 | HOMO | 76.5 | 23.5 |
| LUMO | 37.5 | 62.5 | |
| IDST5 | HOMO | 77.0 | 23.0 |
| LUMO | 39.0 | 61.0 | |
| IDST6 | HOMO | 76.3 | 23.6 |
| LUMO | 37.2 | 62.8 | |
| IDST7 | HOMO | 76.5 | 23.5 |
| LUMO | 39.3 | 60.7 |