Table 2 Difference between the absorption and emission energies of each molecule
From: DFT study of the effect of substituents on the absorption and emission spectra of Indigo
Transitions | ΔeV | |
|---|---|---|
Indigo | H-0 ↔ L-0 | 0.08 |
H-3 ↔ L-0 | 0.05 | |
Dichloroindigo | H-0 ↔ L-0 | 0.08 |
H-3 → L-0 , H-2 ← L-0 | 0.05 | |
Selenoindigo | H-0 ↔ L-0 | 0.12 |
H-4 ↔ L-0 | 0.09 | |
Thioindigo | H-0 ↔ L-0 | 0.15 |
H-3 → L-0 , H-4 ← L-0 | 0.1 | |
Tetrabromoindigo | H-0 ↔ L-0 | 0.06 |
H-2 ↔ L-0 | 0.01 | |
Hemiindigo | H-1 ↔ L-0 | 0.07 |
H-2 ↔ L-1 | 0.22 |