PCM/TD-DFT analysis of 1-bromo-2,3-dichlorobenzene - A combined study of experimental (FT-IR and FT-Raman) and theoretical calculations

► The reactivity sites are identified by MESP. ► Solvent induces a slight blue shift of the transition S0 → S1 going from less polar to more polar solvents. ► HOMO and LUMO levels are illustrated by DOS spectrum.