Table 1.
Measured and deduced photophysical data of crystalline and precipitate samples
| Compoundsa | Wavelength (nm) | lifetime (τ/μs) | PLQYb | kp (s−1)c | knr (s−1)c | SOC (cm−1)d |
|---|---|---|---|---|---|---|
| Crystalline 2a | 471 | 4.98 (35.7%), 20.7 (64.3%) | 3.6% | 2.39 × 103 | 6.39 × 104 | 4.42 |
| 623 | 3.35 (43.8%), 17.2 (56.2%) | 3.22 × 103 | 8.64 × 104 | |||
| Precipitate 2a | 560 | 3.16 (25.3%), 5.27 (74.7%) | 60% | 1.27 × 105 | 8.44 × 104 | 9.62 × 101 |
| Crystalline 2b | 506 | 2.63 (99.4%), 18.6 (0.6%) | 33% | 1.21 × 105 | 2.46 × 105 | 2.39 × 102 |
| Precipitate 2b | 516 | 3.06 (37.1%), 4.76 (62.9%) | 78% | 1.89 × 105 | 5.33 × 104 | 2.39 × 102 |
| Precipitate 2c | 487 | 2.05 (44.8%), 4.58 (55.2%) | 22% | 6.38 × 104 | 2.26 × 105 | 1.85 × 102 |
| Precipitate 2d | 560 | 4.60 (30.4%), 10.9 (69.6%) | 31% | 3.45 × 104 | 7.69 × 104 | 6.56 × 101 |
| Precipitate 2e | 550 | 4.40 (31.5%), 13.0 (68.5%) | 24% | 2.33 × 104 | 7.38 × 104 | 3.76 × 101 |
aCrystalline samples were obtained by layering Et2O on the CHCl3 solution of corresponding digold(I) compounds. Precipitate samples were acquired by adding petroleum ether into dichloromethane solutions of 2a-2e.
bTotal photoluminescence quantum yield.
ckp: phosphorescence radiative rates; knr: non-radiative decay rates. Calculation method see the “Methods” section.
dSOC values of T1-to-S0 transition calculated by TD-DFT. The models used for crystalline samples are based on their corresponding single crystal structures, and those for precipitate samples are based on aurophilic interaction dimer structures.