Table 2.
Calculated quinoidal character values (δr) and total average atomic charges (δ) by ESP fitting on donor, acceptor and PAH parts of push–pull chromophores 13–18.
| Compound | (δr) (Å) | δ donor (eV) | δ acceptor (eV) | δ PAH (eV) |
|---|---|---|---|---|
| 13 | Ring I = 0.049, Ring II = 0.072 | 0.487 | –0.614 | 0.124 |
| 14 | Ring III = 0.048 | 0.388 | –0.573 | 0.188 |
| 15 | Ring I = 0.048, Ring II = 0.071 | 0.463 | –0.476 | 0.012 |
| 16 | Ring III =0.045 | 0.362 | –0.456 | 0.094 |
| 17 | Ring I = 0.047, Ring II = 0.071 | 0.494 | –0.434 | –0.071 |
| 18 | Ring III = 0.045 | 0.360 | –0.452 | 0.094 |