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. 2020 Jul 29;10(47):28213–28224. doi: 10.1039/d0ra05405d

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–S1E) (eV) (rg) debye μ) 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
a

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.