Assignment of the absolute configuration of dinuclear zirconium complexes containing two homochiral N atoms using TDDFT calculations of ECD

► The absolute configuration of dinuclear zirconium complex has been assigned for the first time. ► The maximum electronic transitions can be assigned as LLCT and LMCT. ► The positive and negative peaks of the ECD spectra are dominated by LLCT and intraligand CT. ► The studied complex has a possibility to be excellent second-order nonlinear optical material.