Structure, spectroscopy, and theory calculations on 1,3-bis((5,6-dimethyl-1H-benzo[d]imidazol-1-yl)methyl)benzene

The molecule, 1,3-bis((5,6-dimethyl-1H-benzo[d]imidazol-1-yl)methyl)benzene (short for T, C26H26N4), was synthesized and characterized by UV–Vis spectroscopy, infrared spectroscopy and single crystal X-ray diffraction. The molecular geometry, vibrational frequencies, absorption spectrum of the compound T have been calculated by using the density functional theory (DFT/B3LYP) method with TZVP basis sets, and have been compared with the experimental data. The calculated results showed that the optimized geometries can well reproduce the crystal structural parameters, and the theoretical absorption spectra show good agreement with experimental UV–Vis values. Besides, frontier molecular orbitals analysis of the title compound was investigated by theoretical calculations.