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Excitation wavelengths (in nm), configuration, and oscillator strengths for the isomers 1 and 2.
| Isomer | Solvent | Main Configuration (%) | TD-DFT (in CHCl3) at M06-2X/cc-pVTZ | Experimental (λmax) | |||||
|---|---|---|---|---|---|---|---|---|---|
| λmax | f | HOMO (eV) | LUMO (eV) | ΔE (eV) | Solution | Solid | |||
| 1 | Chloroform | H → L (96) | 328 | 1.394 | −7.35 | −1.60 | 5.75 | 341 | 394 |
| Ethanol | 336 | ||||||||
| Ethyl acetate | 338 | ||||||||
| 2 | Chloroform | H → L (96) | 331 | 1.432 | −7.30 | −1.57 | 5.73 | 343 | 394 |
| Ethanol | 340 | ||||||||
| Ethyl acetate | 338 | ||||||||
