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. 2021 Sep 28;12(41):13888–13896. doi: 10.1039/d1sc04045f

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%)
a

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.