|
| UV spectrum | ECD |
| |||||
| Cluster | λmax (nm) | Excited state (*) | NT | OS (f) | Energy (eV) | λ (nm) | R (Vel) | Major Contribution (≥10%) |
| NAPA-A | 226.55 | S0 (2.578)→S1 (2.432) | n→π* and CT | 0.0015 | 5.472 | 226.55 | −0.030 | H-2- > L (21%), H-2- > L + 1 (20%), H- > L (19%), H- > L + 1 (24%) |
| 180.25 | S0 (2.578)→S5 (1.666) | π→π* | 0.482 | 6.878 | 180.25 | −72.81 | H-2- > L + 1 (24%), H- > L (24%) | |
| 176.92 | S0 (2.578)→S6 (1.940) | π→π* and CT | 0.378 | 7.008 | 176.92 | −49.92 | H-2- > L (39%), H- > L + 1 (34%) | |
| NAPA-A (H2O)1 | 225.52 | S0 (0.955)→S1 (0.944) | n→π* and CT | 0.0008 | 5.497 | 225.52 | +0.405 | H-1- > L (28%), H-1- > L + 1 (15%), H- > L (28%), H- > L + 1 (24%) |
| 176.26 | S0 (0.955)→S5 (0.986) | π→π* | 0.777 | 7.034 | 176.26 | +51.82 | H-1- > L + 1 (46%), H- > L (30%) | |
| 175.53 | S0 (0.955)→S6 (1.101) | π→π* and CT | 0.491 | 7.063 | 175.53 | −86.39 | H-1- > L (35%), H- > L + 1 (33%) | |
| NAPA-A (H2O)2 | 225.80 | S0 (2.033)→S1 (1.966) | n→π* and CT | 0.0007 | 5.490 | 225.80 | −0.381 | H-1- > L (24%), H-1- > L + 1 (19%), H- > L (26%), H- > L + 1 (20%) |
| 176.74 | S0 (2.033)→S5 (1.338) | π→π* | 0.841 | 7.015 | 176.74 | −35.84 | H-1- > (22%), H-1- > L + 1 (30%), H- > L(18%), H- > L + 1 (18%) | |
| 175.91 | S0 (2.033)→S6 (2.224) | π→π* and CT | 0.398 | 7.048 | 175.91 | −3.91 | H-1- > L (24%), H-1- > L + 1 (26%), H- > L (20%), H- > L + 1 (23%) | |
| NAPA-A (H2O)3 | 225.81 | S0 (2.464)→S1 (2.423) | n→π* and CT | 0.0006 | 5.490 | 225.81 | −0.23 | H-1- > L (20%), H-1- > L + 1 (24%), H- > L (30%), H- > L + 1 (18%) |
| 176.59 | S0 (2.464)→S5 (2.378) | π→π* | 0.850 | 7.021 | 176.59 | −43.03 | H-1- > L (26%), H-1- > L + 1 (29%), H > L (17%), H- > L + 1 (19%) | |
| 176.21 | S0 (2.464)→S6 (3.144) | π→π* and CT | 0.376 | 7.036 | 176.21 | −14.10 | H-1- > L (20%), H-1- > L + 1 (26%), H- > L (22%), H- > L + 1 (21%) | |
| NAPA-A (H2O)4 | 225.77 | S0 (2.934)→S1 (2.962) | n→π* and CT | 0.0005 | 5.491 | 225.77 | −0.237 | H-1- > L (18%), H-1- > L + 1 (26%), H- > L (32%), H- > L + 1 (17%) |
| 176.58 | S0 (2.934)→S5 (2.914) | π→π* | 0.905 | 7.021 | 176.58 | −43.02 | H-1- > L (30%), H-1- > L + 1 (23%), H- > L (13%), H- > L + 1 (22%) | |
| 176.30 | S0 (2.934)→S6 (3.343) | π→π* and CT | 0.348 | 7.033 | 176.30 | −14.09 | H-1- > L (15%), H-1- > L + 1 (30%), H- > L (27%), H- > L + 1 (18%) | |