Table 2.
The vertical excitation energies of fluorinated benzenes using the default solvation method in the TD-SCF/DFT/BPV86/6-311G++ basis set (with the nature of the excited states in parenthesis).
| Compound | Calculated vertical excitation energy (eV) |
||||||||
|---|---|---|---|---|---|---|---|---|---|
| no solvent |
acetonitrile |
water |
|||||||
| s0 → s1 | s0 → s2 | s0 → s3 | s0 → s1 | s0 → s2 | s0 → s3 | s0 → s1 | s0 → s2 | s0→s3 | |
| FB | 5.2176 (π*) | 6.0165 (σ*) | 6.0912 (π*) | 5.2393 (π*) | 6.1058 (σ*) | 6.2397 (π*) | – | – | – |
| 12-DFB | 5.1474 (π*) | 6.0313 (π*) | 6.0588 (σ*) | 5.1803 (π*) | 6.0594 (π*) | 6.2069 (σ*) | – | – | – |
| 13-DFB | 5.1601 (π*) | 6.0420 (π*) | 6.2153 (σ*) | 5.1876 (π*) | 6.0471 (π*) | 6.3938 (σ*) | 5.1885 (π*) | 6.0481 (π*) | 6.3940 (σ*) |
| 14-DFB | 5.0241 (π*) | 6.0338 (π*) | 6.0910 (σ*) | 5.0614 (π*) | 6.0378 (π*) | 6.2663 (σ*) | – | – | – |
| 123-TFB | 5.1227 (π*) | 5.8740 (σ*) | 5.9112 (σ*) | 5.1561 (π*) | 5.7560 (σ*) | 5.8185 (σ*) | 5.1645 (π*) | 5.7283 (σ*) | 5.7916 (σ*) |
| 124-TFB | 5.0099 (π*) | 5.9954 (π*) | 6.1112 (σ*) | 5.0487 (π*) | 6.0109 (π*) | 6.0627 (σ*) | – | – | – |
| 135-TFB | 5.1326 (π*) | 6.0101 (π*) | 6.6137 (σ*) | 5.1464 (π*) | 6.0102 (π*) | 6.5257 (σ*) | – | – | – |
| 1234-TFB | 5.0221 (π*) | 5.3913 (σ*) | 5.7356 (σ*) | 5.0706 (π*) | 5.2968 (σ*) | 5.6124 (σ*) | 5.072 (π*) | 5.2932 (σ*) | 5.6082 (σ*) |
| 1235-TFB | 5.0210 (π*) | 5.6705 (σ*) | 5.9618 (σ*) | 5.0517 (π*) | 5.5935 (σ*) | 5.8425 (σ*) | – | – | – |
| 1245-TFB | 4.8990 (π*) | 5.8411 (σ*) | 5.9712 (π*) | 4.9481 (π*) | 5.8242 (σ*) | 5.9829 (π*) | – | – | – |
| PFB | 4.9615 (π*) | 5.1014 (σ*) | 5.3952 (σ*) | 5.0072 (π*) | 5.0383 (σ*) | 5.2918 (σ*) | 5.0088 (π*) | 5.0348 (σ*) | 5.2857 (σ*) |
| HFB | 4.7117 (σ*) | 4.7124 (σ*) | 4.9439 (π*) | 4.6443 (σ*) | 4.6452 (σ*) | 4.9817 (π*) | 4.6409 (σ*) | 4.6416 (σ*) | (σ*) |