Table 4. Orbital Nature of Low-Lying Excited States for the Derivatives of 2-Pyridone Together with the Values of Spin–Orbit Coupling Matrix Elements (SOCMEs) ⟨S1|ĤSO|Tn⟩ Calculated at S1 and T1 State Geometries.
| compound | ⟨S1|ĤSO|Tn⟩S1, cm–1 | ⟨S1|ĤSO|Tn⟩T1, cm–1 | assignmentS1 | assignmentT1 |
|---|---|---|---|---|
| PyPhCz | 0.30 (n = 1) | 0.04 (n = 1) | S1: H → L (96%) | S1: H → L (89%) |
| 0.75 (n = 2) | 0.53 (n = 2) | T1: H-2 → L (78%) | T1: H → L+1 (73%) | |
| 0.30 (n = 3) | 0.08 (n = 3) | T2: H → L (61%) | T2: H-2 → L (72%) | |
| 0.20 (n = 4) | T3: H-1 → L (88%) | T3: H-1 → L+1 (72%) | ||
| T4: H → L (65%) | ||||
| PyPhDMAC | 0.93 (n = 1) | 0.64 (n = 1) | S1: H → L (97%) | S1: H → L (97%) |
| 0.10 (n = 2) | 0.04 (n = 2) | T1: H-1 → L (86%) | T1: H-1 → L (90%) | |
| T2: H → L (97%) | T2: H → L (96%) | |||
| PyPhPTZ | 0.69 (n = 1) | 3.21 (n = 1) | S1: H → L (98%) | S1: H → L+1 (93%) |
| 1.22 (n = 2) | 1.75 (n = 2) | T1: H-1 → L (75%) | S2: H → L (70%) | |
| 0.10 (n = 3) | 2.96 (n = 3) | T2: H → L+1 (69%) | T1: H → L+1 (88%) | |
| T3: H → L (95%) | T2: H-1 → L (62%) | |||
| T3: H → L (68%) | ||||
| PyPhPXZ | 0.75 (n = 1) | 0.58 (n = 1) | S1: H → L (98%) | S1: H → L (97%) |
| 1.35 (n = 2) | 1.39 (n = 2) | T1: H-1 → L (85%) | T1: H-1 → L (90%) | |
| 0.13 (n = 3) | 0.09 (n = 3) | T2: H → L+3 (49%) | T2: H → L+3 (58%) | |
| T3: H → L (94%) | T3: H → L (96%) |