Table 1. Emission Properties of Complex 3.
| HOMOcalc (eV) | LUMOcalc (eV) | HLGcalc (eV) | HOMOexp (eV)a | LUMOexp (eV)b | calc λem (nm)c | medium (T, K) | λem (nm) | τobs (μs) | Φ | kr (s–1)d | knr (s–1)d | kr/knr |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| PMMA (298) | 644 | 0.8 | 0.15 | 1.8 × 105 | 1.0 × 106 | 0.18 | ||||||
| –5.23 | –2.07 | 3.16 | –5.09 | –2.95 | 637 | MeTHF (298) | 642 | 1.1 | 0.19 | 1.7 × 105 | 7.3 × 105 | 0.23 |
| MeTHF (77) | 601 | 5.2 |
a
HOMO = −[Eox vs Fc/Fc+ + 4.8] eV.
b
LUMO = −[Ered vs Fc/Fc+ + 4.8] eV.
c
Predicted from TD-DFT calculations in THF at 298 K by estimating the energy difference between the optimized T1 and singlet S0 states.
d
Calculated according to the equations kr = Φ/τobs and knr = (1 – Φ)/τobs, where kr is the radiative rate constant, knr is the nonradiative rate constant, Φ is the quantum yield, and τobs is the excited-state lifetime.