Table 3.
Parameters Characterizing the Photochemical Mechanisms Associated with 1,3Coumarin/IOD in Acetonitrile.
| PI | ES1 (eV) | ET1 (eV)a | Eox (eV) | ΔGet(S1)b(PI/Iod) (eV) | ΔGet(T1)b(PI/Iod) (eV) |
|---|---|---|---|---|---|
| Coumarin 1 | 2.7 | 1.94 | 1.03 | −1.47 | −0.71 |
| Coumarin 2 | 2.74 | 1.99 | 0.95 | −1.59 | −0.84 |
| Coumarin 3 | 2.68 | 1.81 | 0.81 | −1.67 | −0.8 |
| Coumarin 4 | 2.74 | 2.04 | 0.35 | −2.19 | −1.49 |
| Coumarin 5 | 2.55 | 1.67 | 0.45 | −1.9 | −1.02 |
| Coumarin 6 | 3.02 | 1.91 | 0.47 | −2.35 | −1.24 |
| Coumarin 7 | 2.69 | 1.81 | 1.12 | −1.37 | −0.49 |
| Coumarin 8 | 3.22 | 2.19 | 0.45 | −2.57 | −1.54 |
a calculated triplet state energy level at DFT level (uB3LYP/6-31G* level of theory). b for Iod, a reduction potential of −0.2 eV was used for the ΔGet 1,3(Coum/Iod) calculations [30].