Designing Diaryl Sulfide Electronic Properties: A Comprehensive DFT Guide to HOMO–LUMO Gaps and Reactivity Descriptors

exhibits the highest electrophilicity (6.931 eV). For dipole moment calculations, B1LYP emerges as the most accurate functional (MAE = 0.246 D), closely followed by B3LYP (MAE = 0.262 D). In contrast, the TPSSh (MAE ≈ 0.20 eV) and B3PW91 (MAE ≈ 0.17 eV) functionals are recommended for exploratory studies requiring reliable vertical transition energies.