Table 2.
Theoretical and experimental electronic spectral data for PBT, HBT-Enol1 and HBT-Keto.
| Electronic Transition |
Wave Length (nm) |
Energy (eV) |
f a | Contrib b | CI c | Exp d (nm) |
|
|---|---|---|---|---|---|---|---|
| PBT | |||||||
| Absorption | S0→S2 | 299.79 | 4.1357 | 0.0845 | H-1→L | 0.63 | ~303 |
| Emission | S0→S1 | 637.18 | 1.9458 | 0.0203 | L→H | 0.99 | |
| HBT-Enol1 | |||||||
| Absorption | S0→S1 | 332.97 | 3.7236 | 0.5117 | H→L | 0.96 | ~335 |
| HBT-Keto | |||||||
| Emission | S1→S0 | 495.85 | 2.5004 | 0.4520 | L→H | 0.99 | ~470 |
a Oscillator strength. b H, highest occupied molecular orbital (HOMO); L, lowest unoccupied molecular orbital (LUMO). c The CI coefficients are in absolute values. d The experimental absorption spectra data from [30].