Table 3. Predicted Emission Energies.
| Theoreticala |
λem (298 K) /nm | Errord/% | |||
|---|---|---|---|---|---|
| ETDDFT/nm | E0,0/nm | EAE/nm | |||
| 1a | 550.7 | 593.0 | 688.4 | 710 | 3.1 |
| 2a | 483.8 | 507.9 | 566.0 | 618 | 8.4 |
| 3a | 499.6 | 535.5 | 618.0 | 730 | 15.4 |
| 4a | 524.1 | 574.0 | 676.6 | 720 | 6.0 |
aETDDFT = energy of S0 →T1 transition obtained by TDDFT at the S0 optimized geometry; E0,0 = E(T1)-E(S0) at their respective optimized geometries obtained by DFT; EAE = E(T1)-E(S0) at the T1 optimized geometries (adiabatic electronic emission) obtained by DFT. See experimental section for computational details. All values obtained are in the presence of ACN solvent; bHighest energy 77 K emission band reported and highest intensity 298 K emission band reported; cError = |λem(77 K)-E0,0/λem(77 K)| in eV; dError = |λem(298 K)-EAE/λem(298 K)| in eV.