Computational studies of 1,2-disubstituted benzimidazole derivatives.

Some 1,2-disubstituted benzimidazole derivatives (1-6) have been synthesized and characterized by mass, (1)H, (13)C 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 μ(g)β(0) 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).