Table 2. Theoretical Emission Properties of 3a, 3b, 3c, and FL at 298 K.
298 K | kica | kfb | kISC (S1 → T1)c | kISC (T1 → S0)d | kpe | ΦT (%)f |
---|---|---|---|---|---|---|
FL | 9.61 × 108 | 5.50 × 107 | 4.79 × 102 | 4.99 × 102 | 1.42 × 10–1 | 4.71 × 10–5 |
3a | 6.61 × 1011 | 8.78 × 106 | 1.77 × 107 | 4.74 × 106 | 1.28 × 10–1 | 2.68 × 10–3 |
3b | 6.43 × 1011 | 1.06 × 107 | 8.58 × 106 | 2.17 × 106 | 1.68 × 10–1 | 1.33 × 10–3 |
3c | 4.04 × 109 | 2.20 × 107 | 2.43 × 105 | 1.12 × 104 | 3.38 × 10–1 | 5.98 × 10–3 |
Rate constant for nonemissive decay by internal conversion from S1 to S0 in s–1.
Fluorescent emission rate constant in s–1.
ISC rate constant from S1 to T1 in s–1.
ISC rate constant from T1 to S0 in s–1.
Phosphorescent emission rate constant in s–1.
Triplet quantum yield in percentage, calculated as kISC(S1 → T1)/(kic + kf + kISC(S1 → T1)) × 100%.