title: Optical properties of 1,2-diaryl benzimidazole derivatives - a combined experimental and theoretical studies.
abstract: 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.
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamilnadu, India. jtchalam2005@yahoo.co.in
authors.forename: J
authors.initials: J
authors.lastname: Jayabharathi
authors.forename: V
authors.initials: V
authors.lastname: Thanikachalam
authors.forename: K
authors.initials: K
authors.lastname: Jayamoorthy
mesh_terms: D001562:Benzimidazoles / Q000737:chemistry*; D003460:Crystallization; D004560:Electricity; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D055620:Optical Phenomena; D055672:Static Electricity; D014961:X-Ray Diffraction
chemical_list: D001562:Benzimidazoles; C031000:benzimidazole
keywords: DFT/B3LYP/6-31G(d,p); MEP; NBO; NLO; XRD