title: Computational studies of 1,2-disubstituted benzimidazole derivatives.
abstract: 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).
authors: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India. jtchalam2005@yahoo.co.in
authors: J
authors: J
authors: Jayabharathi
authors: V
authors: V
authors: Thanikachalam
authors: K
authors: K
authors: Jayamoorthy
authors: M
authors: M
authors: Venkatesh Perumal
mesh_terms: D001562:Benzimidazoles / Q000737:chemistry*; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D055672:Static Electricity; D014961:X-Ray Diffraction
chemical_list: D001562:Benzimidazoles; C031000:benzimidazole