Table 1 Calculation results for the absorption and emission of each molecule
From: DFT study of the effect of substituents on the absorption and emission spectra of Indigo
| Â | Â | nm | eV | (f) | Assignment |
|---|---|---|---|---|---|
Indigo | Absorption | 536.2 | 2.31 | 0.2673 | S H-0 → L + 0 |
|  |  | 321.2 | 3.86 | 0.2291 | S H-3 → L + 0 |
|  | Emission | 555.3 | 2.23 | 0.2771 | S H-0 → L + 0 |
|  |  | 325.2 | 3.81 | 0.245 | S H-3 → L + 0 |
Dichloroindigo | Absorption | 525.4 | 2.36 | 0.2973 | S H-0 → L + 0 |
|  |  | 345.3 | 3.59 | 0.3578 | S H-3 → L + 0 |
|  | Emission | 542.7 | 2.28 | 0.3139 | S H-0 → L + 0 |
|  |  | 350 | 3.54 | 0.3544 | S H-2 → L + 0 |
Selenoindigo | Absorption | 547.4 | 2.26 | 0.1697 | S H-0 → L + 0 |
|  |  | 323.4 | 3.83 | 0.1897 | S H-4 → L + 0 |
|  | Emission | 580.1 | 2.14 | 0.1889 | S H-0 → L + 0 |
|  |  | 331.1 | 3.74 | 0.195 | S H-4 → L + 0 |
Thioindigo | Absorption | 510.7 | 2.43 | 0.1964 | S H-0 → L + 0 |
|  |  | 321.8 | 3.85 | 0.202 | S H-3 → L + 0 |
|  | Emission | 544.6 | 2.28 | 0.2191 | S H-0 → L + 0 |
|  |  | 330.3 | 3.75 | 0.2063 | S H-4 → L + 0 |
Tetrabromoindigo | Absorption | 533.4 | 2.32 | 0.3934 | S H-0 → L + 0 |
|  |  | 363.6 | 3.41 | 0.2215 | S H-2 → L + 0 |
|  | Emission | 549.1 | 2.26 | 0.419 | S H-0 → L + 0 |
|  |  | 365.1 | 3.4 | 0.2226 | S H-2 → L + 0 |
Hemiindigo | Absorption | 394.1 | 3.15 | 0.0551 | S H-1 → L + 0 |
|  |  | 375.6 | 3.3 | 0.0995 | S H-2 → L + −1 |
|  | Emission | 629.1 | 1.97 | 0.0002 | S H-0 → L + 0 H-1 → L + −1 |
|  |  | 403 | 3.08 | 0.0122 | S H-1 → L + 0 H-2 → L + −1 |