Table 2.
The UV–Vis excitation energy and oscillator strength for 1-(2-aminophenyl)pyrrole calculated by TD-DFT/B3LYP/6–311++G∗∗Method.
| Experimental |
TD-DFT/CAM-B3LYP/6–311++G∗∗ |
|||||
|---|---|---|---|---|---|---|
| DMSO solvent | ||||||
| Wavelength (nm) | Energy (eV) | Abs. | Wavelength (nm) | Energy (eV) | ƒ | Major contribs |
| 461 | 4.5341 | 0.4245 | 446 | 4.6865 | 0.1119 | HOMO- > LUMO (81%) |
| -- | 4.6244 | -- | 441 | 4.8733 | 0.0053 | H-1- > LUMO (95%) |
| -- | 5.1340 | -- | 431 | 5.2075 | 0.004 | H-1- > L+1 (84%), HOMO- > L+1 (10%) |
| 440 | 5.1683 | 0.1128 | 435 | 5.2335 | 0.1126 | H-2- > LUMO (32%), H-1- > L+1 (11%), HOMO- > L+1 (41%) |