Table 3.
Comparison between experimental and theoretical 0-0 energies for the treated dyes. Note that during the theoretical calculations the alkyl chains have been substituted by methyl groups. All values are in nm.
| Compound | Exp. | Theory (CC2/TD-DFT) | Theory (TD-DFT) |
|---|---|---|---|
| 1 | 578 | 574 | 493 |
| 2 | 589 | 592 | 507 |
| 3 | 635 | 634 | 535 |
| 4 | 577 | 569 | 490 |
| 11[a] | 731 | 738 | 634 |
| 12[a] | 724 | 748 | 610 |
| 13 | 708 | 730 | 600 |
| 14 | 599 | 595 | 513 |
Experimental λmax and theoretical vertical absorption.