Contours for the frontier orbitals with the contributions to their creation for compounds P1 and P4 (pyrene/heteroaryl).
| HOMO | LUMO | ΔE [eV] | |
|---|---|---|---|
| P1 |
|
|
3.22 |
| −5.36 | −2.14 | ||
| 54/46 | 52/48 | ||
| P4 |
|
|
3.16 |
| −5.22 | −2.06 | ||
| 72/28 | 76/24 |
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