Table 5 Contribution of donor and acceptor in exciting HOMOs and LUMOs of the respective R and DD1–DD8 molecules.
Molecule | Orbital | %age contribution of acceptor 1 (eV) | %age contribution of donor (eV) | %age contribution of acceptor 2 (eV) |
|---|---|---|---|---|
R | HOMO | 5.3 | 94.7 | – |
LUMO | 40.5 | 59.5 | – | |
DD1 | HOMO | 3.9 | 77.3 | 18.8 |
LUMO | 0.0 | 21.6 | 78.4 | |
DD2 | HOMO | 3.3 | 77.3 | 19.5 |
LUMO | 0.0 | 22.3 | 77.7 | |
DD3 | HOMO | 5.3 | 76.9 | 17.8 |
LUMO | 0.0 | 21.5 | 78.5 | |
DD4 | HOMO | 1.5 | 70.1 | 28.4 |
LUMO | 0.0 | 28.2 | 71.8 | |
DD5 | HOMO | 3.9 | 78.4 | 17.8 |
LUMO | 0.0 | 44.8 | 55.2 | |
DD6 | HOMO | 3.2 | 81.8 | 15.0 |
LUMO | 0.0 | 36.4 | 63.6 | |
DD7 | HOMO | 1.9 | 77.3 | 20.8 |
LUMO | 0.0 | 38.3 | 61.7 | |
DD8 | HOMO | 2.2 | 81.5 | 16.3 |
LUMO | 0.0 | 31.0 | 69.0 |
