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

Calculations of the excitation energies, oscillator and rotational strengths, and the UV–Vis and ECD spectra of novel dinuclear zirconium complexes containing two homochiral N atoms have been performed for the first time. The effects of different functionals and basis sets including solvent effect on UV–Vis and ECD spectra were systemically investigated. The good agreement between the simulated UV–Vis and ECD spectra and the experimental ones allows us to assign the absolute configuration with high confidence. The electronic transition and chiroptical properties have been assigned and analyzed. Moreover, the studied complex has a possibility to be excellent second-order nonlinear optical material.