Comparison of absorption wavelength maximum (λabs max), fluorescence wavelength maximum (λem max), extinction coefficient, oscillator strength (f), S0–S1 transition state energy (ΔE, eV), transient dipole moment between ground and excited states (rg), change of excited state dipole moment (Δμ), optical band gap (ΔE), first hyperpolarizability (β) of ethenyl indoles 1–9 in methanola.
| λ abs max (nm) | λ em max (nm) | (ε) (M−1 cm−1) | f | S0–S1 (ΔE) (eV) | (rg) debye | (Δμ) debye | (μe) debye | (β) (in 10−30) esu−1 cm5 | |
|---|---|---|---|---|---|---|---|---|---|
| 1 | 413 | 590 | 23 900 | 0.69 | 2.50 | 7.79 | 9.86 | 18.25 | 115 |
| 2 | 335 | 395 | 18 800 | 0.57 | 3.34 | 6.37 | 5.52 | 9.51 | 20 |
| 3 | 327 | 396 | 10 800 | 0.34 | 3.41 | 4.86 | 5.19 | 7.76 | 9 |
| 4 | 327 | 404 | 17 800 | 0.58 | 3.40 | 6.35 | 5.77 | 6.82 | 17 |
| 5 | 322 | 390 | 24 400 | 0.81 | 3.40 | 7.45 | 6.29 | 7.66 | 24 |
| 6 | 324 | 405 | 12 200 | 0.44 | 3.34 | 5.51 | 4.18 | 6.62 | 9 |
| 7 | 418 | 558 | 22 823 | 0.61 | 2.47 | 7.36 | 9.44 | 18.38 | 106 |
| 8 | 374 | 563 | 11 464 | 0.32 | 2.83 | 5.03 | 14.21 | 18.55 | 43 |
| 9 | 370 | 588 | 20 000 | 0.56 | 2.87 | 6.64 | 17.78 | 27.10 | 90 |
Onsagar cavity radius “a” (in Å); 1: 4.53; 2: 4.47; 3: 4.38; 4: 4.55; 5: 4.43; 6: 4.45; 7: 4.74; 8: 4.75; 9: 5.12; ground state dipole moment μg (in debye): 1: 8.39; 2: 3.99; 3: 2.57; 4: 1.05; 5: 1.37; 6: 2.44; 7: 8.94; 8: 4.34; 9: 9.32; excited state dipole moment μe = Δμ(McRay method) + μ(TDDFT)g.