Table 3.
Calculated SOCME (cm−1), ISC rate (kISC, s−1), and fluorescence emission rate (kF, s−1) at the optimized S1 geometry of 1–3 with ωB97X-D3 functional and def2-TZVP(-f) basis set
| SOCME (cm−1) | kISC (s−1) | kF (s-1) | |||
|---|---|---|---|---|---|
| S1 → T1 | S1 → Tna | S1 → T1 | S1 → Tna | S1 → S0 | |
| 1 | 21.92 | 26.18 | 3.70*109 (1.86*109) b | 1.50*1010 (2.70*107) b | 2.19*107 |
| 2 | 11.44 | 6.68 | 1.55*109 (3.92*1010) b | 2.51*109 (5.89*109) b | 5.95*107 |
| 3 | 12.85 | 9.59 | 1.83*109 (5.04*1010) b | 2.63*109 (4.84*108) b | 7.47*107 |
an = 2 for compound 1 and 2, n = 3 for compound 3.
bIntersystem crossing rate at 300 K calculated by Marcus theory.