Table 1 Predicted excited States of PFHxA molecule by TDDFT calculation.
S | Excitation energy (nm) | Fa | Transition |
|---|---|---|---|
1 | 217.60 | 0.00290 | HOMO-1→LUMO (25.3%) HOMO→LUMO (23.1%) HOMO-1→LUMO + 2 (16.2%) HOMO→LUMO + 2 (10.8%) HOMO-1→LUMO + 1 (8.6%) HOMO→LUMO + 1 (6.3%) |
2 | 214.91 | 0.04520 | HOMO→LUMO (30.8%) HOMO-1→LUMO (19.2%) HOMO→LUMO + 2 (13.1%) HOMO-1→LUMO + 2 (12.7%) HOMO→LUMO + 1 (8.0%) HOMO-1→LUMO + 1 (7.2%) |
3 | 192.51 | 0.01720 | HOMO→LUMO (37.0%) HOMO→LUMO + 1 (34.2%) HOMO→LUMO + 2 (18.3%) |
4 | 187.33 | 0.02090 | HOMO-1→LUMO (49.4%) HOMO-1→LUMO + 1 (28.5%) HOMO-1→LUMO + 2 (16.2%) |
5 | 184.66 | 0.01460 | HOMO-2→LUMO (94.4%) |
6 | 176.86 | 0.01620 | HOMO→LUMO + 1 (47.3%) HOMO→LUMO + 2 (35.4%) HOMO→LUMO + 3 (6.4%) |
7 | 173.80 | 0.00130 | HOMO-1→LUMO + 1 (55.2%) HOMO-1→LUMO + 2 (32.1%) HOMO-1→LUMO + 3 (6.1%) |
8 | 172.09 | 0.02360 | HOMO-2→LUMO + 1 (85.5%) HOMO-2→LUMO + 2 (6.7%) |
9 | 162.37 | 0.02510 | HOMO→LUMO + 3 (49.3%) HOMO-2→LUMO + 2 (24.1%) HOMO-2→LUMO + 1 (6.5%) |
10 | 159.21 | 0.02710 | HOMO-2→LUMO + 2 (51.9%) HOMO→LUMO + 3 (22.8%) HOMO→LUMO + 2 (6.0%) |
11 | 157.46 | 0.00640 | HOMO-1→LUMO + 3 (74.0%) HOMO-1→LUMO + 2 (11.6%) |
12 | 154.26 | 0.03560 | HOMO→LUMO + 4 (69.8%) HOMO→LUMO + 2 (10.2%) HOMO-2→LUMO + 2 (6.0%) |
13 | 151.55 | 0.21000 | HOMO-3→LUMO (54.7%) HOMO-1→LUMO + 4 (32.2%) |
14 | 150.98 | 0.04050 | HOMO-1→LUMO + 4 (50.3%) HOMO-3→LUMO (35.8%) HOMO-1→LUMO + 2 (5.1%) |
15 | 148.64 | 0.02090 | HOMO-2→LUMO + 3 (72.4%) HOMO-2→LUMO + 4 (10.5%) |
16 | 144.52 | 0.00880 | HOMO-2→LUMO + 4 (69.6%) HOMO-2→LUMO + 3 (5.6%) HOMO-1→LUMO + 6 (5.1%) |
17 | 144.43 | 0.00200 | HOMO-3→LUMO + 1 (88.9%) |
18 | 140.57 | 0.08080 | HOMO→LUMO + 6 (39.5%) HOMO→LUMO + 8 (35.2%) HOMO→LUMO + 5 (10.6%) |
19 | 139.60 | 0.05910 | HOMO-1→LUMO + 6 (29.8%) HOMO-1→LUMO + 8 (25.7%) HOMO-1→LUMO + 5 (7.7%) HOMO-2→LUMO + 4 (6.8%) HOMO-2→LUMO + 3 (6.0%) |
20 | 136.70 | 0.00560 | HOMO-2→LUMO + 6 (37.4%) HOMO-2→LUMO + 8 (27.8%) HOMO-4→LUMO (6.3%) HOMO-3→LUMO + 2 (5.3%) HOMO-2→LUMO + 5 (5.0%) |
