Excitation characteristics of Osa.
# | Energy/cm−1 | Oscillator strength | Multiplicity | Major transitions | ||
---|---|---|---|---|---|---|
1 | 14 054 | Triplet | H → L (98%) | |||
2 | 14 470 | H−2 → L (82%) | H–1 → L+1 (15%) | |||
3 | 14 819 | H → L+1 (96%) | ||||
4 | 15 613 | H−2 → L (15%) | H–1 → L+1 (79%) | |||
7 | 16 579 | H → L+2 (30%) | H → L+3 (60%) | |||
6 | 16 564 | 0.024 | Singlet | H → L+1 (98%) | ||
12 | 18 820 | 0.010 | H−1 → L+1 (11%) | H → L+2 (81%) | ||
17 | 20 940 | 0.242 | H−2 → L (24%) | H–1 → L+1 (57%) | H → L+2 (16%) | |
18 | 21 219 | 0.044 | H−1 → L+2 (92%) | |||
21 | 21 466 | 0.039 | H−2 → L+2 (99%) | |||
23 | 21 778 | 0.044 | H−2 → L+3 (98%) |
Calculated using TD-DFT at the B3LYP/LanL2DZ (Os)/6-311++G(d,p) level of theory. The HOMO and LUMO are represented by H and L, respectively.