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UV-Vis absorption spectrum of 5TDOP (Experimental, Theoretical by B3LYP/6-311++G(d,p) set).
| Experimental |
TD-DFT/6-311++G(d,p) |
|||||
|---|---|---|---|---|---|---|
| λcal (nm) | Band gap (eV) | λcal (nm) | Band gap (eV) | Energy (cm−1) | f | Assignment |
| 245 | 5.0740 | 239 | 5.2014 | 41803 | 0.0412 | H-4->L+2 (11%), H-1->LUMO (34%), H-1->L+2 (10%) |
| - | - | 236 | 5.2675 | 42323 | 0.0216 | H-2->LUMO (18%), H-1->L+2 (10%) |
| - | - | 220 | 5.6506 | 45501 | 0.0328 | HOMO->LUMO (27%), HOMO->L+1 (23%), HOMO->L+3 (16%) |
