Table 1.
Excited state properties
| Molecule | n | S0->Sn | S0->Tn | ∆EST (vert) | ∆EST (adiab) | ∆EST (exp) | f osc | λ reorg |
|---|---|---|---|---|---|---|---|---|
| DABNA-1 | 1 | 3.25 | 3.10 | 0.15 | 0.15 | 0.156 | 0.31 | 0.12 |
| 2 | 4.23 | 3.75 | ||||||
| 3 | 4.28 | 3.87 | ||||||
| 2 | 1* | 3.67 | 3.50 | 0.17 | 0.20 | 0.217 | 0.13 | 0.10 |
| 2 | 4.15 | 3.74 |
Vertical excitation energies for the three lowest-lying triplet and singlet excited states, singlet-triplet energy differences (ΔEST) for the vertical and adiabatic transitions, oscillator strengths (fosc), and S0->S1 reorganization energies (λreorg) obtained for DABNA-1 and compound 2 with the SCS-CC2 method
*S1 and T1 are doubly degenerate. All energies are given in eV