Table 2.
Gaussian resolved peak positions and band assignments from absorption, MCD and TD-DFT spectra of L1.
| Band | Energy (cm-1) | ε (M-1cm-1) | MCD/Absa | TD-DFT (cm-1) | Assignment |
|---|---|---|---|---|---|
| 1 | 4849 | - | 5322 | dz2 | |
| 2 | 6745 | - | 7942 | dxz-dyz | |
| 3 | 8884 | 356 | -0.179 | pyr CT | |
| 4 | 11019 | 493 | -0.514 | 11632 | dxz+dyz |
| 5 | 12409 | 575 | 0.102 | 12176 | dxy |
| 6 | 14727 | 2363 | -0.012 | 16332 | oop OPh CT |
| 7 | 17081 | 1459 | -0.027 | 20304 | pyr CT |
| 8 | 20669 | 247 | -0.350 | 23337 | pyr CT |
| 9 | 22432 | 164 | -0.580 | 24556 | pyr CT |
| 10 | 26147 | 842 | -0.037 | 24642 | ip OPh CT |
| 11 | 28371 | 1397 | -0.014 | 26663 | pyr CT |
| 12 | 30322 | 1377 | -0.001 | 31637 | pyr CT |