Table 10.
Theoretical wavelengths and oscillator strengths computed by CI-AM1 and CI-PM3 methods for (1–4)
| Compound | λ (nm) | f | E λ (eV) | Assignment (Transition): | |
|---|---|---|---|---|---|
| Occ. MO --> Unocc. MO | |||||
| (E)-1 | AM1 | 300.07 | 1.113 | 4.132 | HOMO → LUMO+1 |
| PM3 | 316.11 | 1.175 | 3.922 | HOMO → LUMO+1 | |
| (Z)-1 | AM1 | 312.90 | 0.467 | 3.962 | HOMO → LUMO+1 |
| PM3 | 320.87 | 0.116 | 3.864 | HOMO → LUMO; HOMO-1 → LUMO | |
| (E)-2 | AM1 | 315.55 | 1.507 | 3.929 | HOMO → LUMO+1 |
| PM3 | 321.69 | 1.274 | 3.854 | HOMO → LUMO+1 | |
| (Z)-2 | AM1 | 314.17 | 0.770 | 3.946 | HOMO → LUMO+1; HOMO → LUMO+2 |
| PM3 | 314.71 | 0.110 | 3.940 | HOMO-2 → LUMO; HOMO-7 → LUMO | |
| (E)-3 | AM1 | 366.98 | 0.407 | 3.379 | HOMO → LUMO+2; HOMO-4 → LUMO+2 |
| PM3 | 319.86 | 0.641 | 3.876 | HOMO → LUMO+2 | |
| (Z)-3 | AM1 | 321.84 | 0.234 | 3.852 | HOMO → LUMO+2 |
| PM3 | 315.85 | 0.085 | 3.925 | HOMO-1 → LUMO; HOMO-6 → LUMO | |
| (E)-4 | AM1 | 360.24 | 0.281 | 3.442 | HOMO → LUMO+2; HOMO-4 → LUMO+2 |
| PM3 | 300.95 | 0.339 | 4.120 | HOMO → LUMO+2 | |
| (Z)-4 | AM1 | 320.67 | 0.186 | 3.866 | HOMO → LUMO+2 |
| PM3 | 317.78 | 0.089 | 3.902 | HOMO-1 → LUMO; HOMO-6 → LUMO | |