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Calculated absorption (λab), and emission wavelength (λem) and main configuration of all the molecules.
| Molecules | Absorption |
Emission |
||
|---|---|---|---|---|
| λab (nm) | Main CI expansion/coefficient | λem (nm) | Main CI expansion/coefficient | |
| Exp. | 428 | 487 | ||
| TPA-QNX(CN)2 | 417 | HOMO→LUMO (0.97) | 507 | LUMO→HOMO (0.98) |
| PhCz-QNX(CN)2 | 371 | HOMO→LUMO (0.96) | 434 | LUMO→HOMO (0.97) |
| PPXZ-QNX(CN)2 | 437 | HOMO→LUMO (0.98) | 610 | LUMO→HOMO (0.99) |
| DMPA-QNX(CN)2 | 419 | HOMO→LUMO (0.98) | 518 | LUMO→HOMO (0.99) |
