A novel diarylic ligand developed as chemosensor for the detection of M²⁺ was studied by density functional theory (DFT) and time-dependent DFT (TD-DFT). Geometries of the free-ligand and M²⁺-ligand complex were optimized at the CAM-B3LYP/631+G(d,p) level of theory in dimethyl sulfoxide using the conductor like polarizable continuum model. The adsorption spectra of these molecules were analyzed and compared with experimental data. The in
Theoretical study of structural, electronics and optical properties for these compounds allowed to understand the chemical changes that occurred in the ligand in the complexation process with the M⁺² ion.