Table 1 Electrochemical properties and DFT/TD-DFT results of the studied Ir(III) emitters
Complex | Experimental | DFT/TD-DFT Calculation | |||||||
---|---|---|---|---|---|---|---|---|---|
E1/2ox (V) | HOMO (eV) | LUMO (eV) | Eg (eV) | HOMO (eV) | LUMO (eV) | H → L (eV) | Major Contribution (s0 → s1) | Oscilator Strength | |
m-CF3 | +1.19 | −5.55 | −2.87 | 2.68 | −5.48 | −1.87 | 3.61 | H → L 98.4% | 0.0001 |
p-CF3 | +1.15 | −5.52 | −2.94 | 2.58 | −5.47 | −1.84 | 3.63 | H → L 98.5% | 0.0001 |
tBuCz-m-CF3 | +0.97 | −5.36 | −2.86 | 2.50 | −5.08 | −1.92 | 3.16 | H → L 91.0% H−3 → L 8.6% | 0.0007 |
tBuCz-p-CF3 | +0.96 | −5.36 | −2.91 | 2.48 | −5.07 | −1.89 | 3.18 | H → L 91.6% H−3 → L 8.1% | 0.0005 |