Fig. 1. (A) Computational and experimental data for various substituents (C1–C7) at R-position on a 7-dimethylamino-coumarin-derived scaffold. (B) Comparison between the LUMOs of C2 and C6. (C) Correlation between the computed λabsmax (TDDFT-B3LYP-PCM (H2O)) and HOMO/LUMO orbital energies. (D) Correlation (R2 = 0.92) between signed R-group Mulliken population in LUMO and experimental λabsmax (see ESI for full details†).
