Table 3 Experimental and theoretical UV–vis characteristics of CAFI in different solvents
No. | Solvents | Energy (eV) | wave length (nm) | Osc. strength (f) | Symmetry | Major contributes |
|---|---|---|---|---|---|---|
| Â | Experimental (methanol) | - | 267 | - | - | - |
1. | Gas | 37,455 | 290 | 0.1391 | Singlet-A | HOMO-> LUMO (95%) |
41,837 | 248 | 0.0 | Singlet-A | H-1-> LUMO (90%)H-4-> LUMO (5%) | ||
41,837 | 239 | 0.0014 | Singlet-A | HOMO-> L + 1 (94%)HOMO-> L + 2 (4%) | ||
2. | Ethanol | 40,132 | 293 | 0.242 | Singlet-A | HOMO-> LUMO (95%) |
44,403 | 225 | 0.0 | Singlet-A | H-2-> LUMO (78%)H-5-> LUMO (4%), H-4-> LUMO (8%), H-2-> L + 12 (3%) | ||
48,848 | 204 | 0.0086 | Singlet-A | HOMO-> L + 1 (64%), HOMO-> L + 8 (21%)HOMO-> L + 6 (3%), HOMO-> L + 13 (4%) | ||
3 | Heptane | 36,815 | 298 | 0.1894 | Singlet-A | HOMO-> LUMO (96%) |
40,139 | 249 | 0.0 | Singlet-A | H-1-> LUMO (91%)H-4-> LUMO (5%) | ||
42,645 | 234 | 0.0032 | Singlet-A | HOMO-> L + 1 (94%)HOMO-> L + 2 (3%) | ||
4 | Methanol | 40,165 | 297 | 0.244 | Singlet-A | HOMO-> LUMO (95%) |
44,427 | 225 | 0.0 | Singlet-A | H-2-> LUMO (78%)H-5-> LUMO (4%), H-4-> LUMO (7%), H-2-> L + 12 (3%) | ||
48,868 | 204 | 0.0085 | Singlet-A | HOMO-> L + 1 (65%), HOMO-> L + 8 (20%)HOMO-> L + 6 (3%), HOMO-> L + 13 (4%) |