Optical properties of 1,2-diaryl benzimidazole derivatives - a combined experimental and theoretical studies.

Some novel 1,2-diaryl benzimidazole derivatives have been designed, synthesized and characterized by mass, (1)H, (13)C-NMR spectral studies and single crystal XRD. The charge distribution has been calculated from the atomic charges by non-linear optical (NLO) and natural bond orbital (NBO) analyses have been calculated by abinitio method. Synthesized 1,2-diaryl benzimidazole derivatives have the largest μgβ0 value and can be used as potential NLO materials. Analysis of the molecular electrostatic potential (MEP) energy surface exploited the region for non-covalent interactions in the molecule. Calculated bond lengths, bond angles and dihedral angles are found to be slightly higher than that of X-ray diffraction values of its experimental datas.