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. 2024 Mar 27;14(15):10199–10208. doi: 10.1039/d4ra00820k

Main electronic transitions calculated in MeOH of compound 5.

Excited state Excitation vertical (nm) E cal a (eV) f os b Major contribution (%)
S1 341.17 3.6341 0.0060 H−6 → L+0 (48%)
S2 335.55 3.6949 1.1410 H+0 → L+0 (77%)
S3 288.63 4.2957 0.7703 H−1 → L+0 (79%)
S12 235.22 5.2709 0.4695 H+0 → L+2 (20%)
S13 226.43 5.4757 0.3844 H−1 → L+2 (12%)
a

Calculated transition energy.

b

Oscillator strength. H: HOMO, L: LUMO.