Table 2.
S1, T1 and Tn excitation energies (eV) of BPBF2 compounds calculated at respective optimized geometry (n = 2 for compound 1 and 2, n = 3 for compound 3)
| Method | State | S1 geometry | T1 geometry | Tn geometry |
|---|---|---|---|---|
| TD-B3LYP/G/def2-TZVP(-f) | Compound 1 | |||
| S1 | 2.368 | 3.379 | 3.264 | |
| T1 | 2.297 | 2.266 | 2.554 | |
| Tn | 2.711 | 2.938 | 2.683 | |
| Compound 2 | ||||
| S1 | 1.981 | 3.231 | 3.042 | |
| T1 | 1.963 | 2.293 | 2.367 | |
| Tn | 2.213 | 2.924 | 2.536 | |
| Compound 3 | ||||
| S1 | 2.192 | 3.233 | 3.281 | |
| T1 | 2.155 | 2.258 | 2.218 | |
| Tn | 2.517 | 2.934 | 2.936 | |
| TD-ωB97X-D3/def2-TZVP(-f) | Compound 1 | |||
| S1 | 3.135 | 3.578 | 3.480 | |
| T1 | 2.472 | 2.307 | 2.732 | |
| Tn | 2.898 | 3.121 | 2.847 | |
| Compound 2 | ||||
| S1 | 3.180 | 3.856 | 3.111 | |
| T1 | 2.612 | 2.448 | 2.494 | |
| Tn | 2.966 | 3.273 | 2.969 | |
| Compound 3 | ||||
| S1 | 3.167 | 3.762 | 3.591 | |
| T1 | 2.600 | 2.392 | 2.897 | |
| Tn | 3.071 | 3.258 | 3.002 | |