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Experimental and TD-DFT-MO62X (Freebase, Cationic species) - UV-Vis's characteristics of N2M5MB.
| TD-DFT |
Experimental |
Assignments | ||||
|---|---|---|---|---|---|---|
| λmax (nm) | Band gap (eV) | f (Osc. strength) | Major contributions | λmax (nm) | ||
| Freebase (DMSO) | 240 | 5.179 | 0.0542 | HOMO-4- > LUMO (29%), HOMO-3- > LUMO+1 (40%) | 247 | π→π∗ |
| 279 | 4.455 | 0.0247 | HOMO-1- > LUMO (43%), HOMO-1- > LUMO+1 (22%) | 286 | n→π∗ | |
| Cationic (DMSO) | 501 | 2.476 | 0.2132 | HOMO- > LUMO+2 (88%) | n→π∗ | |
