Fig. 2: Energy of the LUMO (in eV) and global electrophilicity parameter ω for optimized QPrS and EPrS.

MO calculated at the ωB97X-D/6-31 + G(d,p) level, considering the optimized structures calculated at the ωB97X-D/6-31 + G(d,p) (PCM: CHCl₃) level.