Table 2. Simulation parameters of the TREPR spectraa.
| Compound | State | Energy structure (GHz) | DAF µs | Populations | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| D | E | J | d | p Tz | p Txy | p dx | p dy | p dz | |||
| NI | LE | 2.48 | −0.13 | — | — | 1.00 | −0.606 | — | — | — | |
| PTZ-NI | LE | 2.30 | −0.12 | — | — | 0.7 | 0.047 | −0.548 | — | — | — |
| 6.0 | −0.259 | 0.317 | — | — | — | ||||||
| CS | −0.92 | 0.02 | — | — | 0.7 | −0.047 | −0.178 | — | — | — | |
| 6.0 | 0.070 | −0.028 | — | — | — | ||||||
| PXZ-NI | LE | 2.02 | −0.06 | — | — | 0.7 | 0.036 | −0.163 | — | — | — |
| CS | −1.12 | 0.03 | — | — | 0.7 | 1.000 | 0.324 | — | — | — | |
| NI-TEMPO | D/J | 2.11 | −0.31 | 0.19 | −0.46 | 0.7 | −0.654 | −0.118 | −0.547 | −0.934 | 0.288 |
| 19.2 | 0.057 | 0.009 | 0.045 | 0.078 | −0.022 | ||||||
| PTZ-NI-TEMPO | D/J | 2.35 | −0.32 | −0.10 | −0.45 | 0.7 | 0.274 | 0.087 | 0.245 | −1.000 | −0.420 |
| 4.8 | 0.012 | 0.012 | −0.013 | −0.144 | 0.130 | ||||||
| PXZ-NI-TEMPO | D/J | 2.27 | −0.21 | −0.12 | −0.40 | 0.7 | 0.453 | 0.110 | −0.485 | −0.598 | −1.000 |
a
Notations: LE – locally excited triplet state, CS – charge separated triplet state, D/J – triplet-doublet spin system in a D/J dominant regime, DAF – delay after laser flash.