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. 2020 Oct 28;5(44):28606–28614. doi: 10.1021/acsomega.0c03565

Figure 3.

Figure 3

Vertical excitations, oscillator strength (f) (TD-DFT, B3LYP/6-31G**), and diagrams of the calculated orbitals contributing to key transitions (isovalue = 0.02; DFT, B3LYP/6-31G*) for Cz–BMes (a) and Pz–Npa (b) as representative examples.