Abstract
Some 1,2-disubstituted benzimidazole derivatives (1–6) have been synthesized and characterized by mass, 1H, 13C NMR and elemental analysis. XRD analysis was carried out for 1-(4-methylbenzyl)-2-p-tolyl-1H-benzo[d]imidazole. Calculated bond lengths, bond angles and thus dihedral angles are found to be slightly higher than that of X-ray diffraction values of its experimental data. 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 ab initio method. Since the synthesized 1,2-disubstituted 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. Atom in molecule analysis (AIM) was carried out to show the presence of bond critical points (BCPs).
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