title: FT-IR, dispersive Raman, NMR, DFT and antimicrobial activity studies on 2-(Thiophen-2-yl)-1H-benzo[d]imidazole.
abstract: 2-(Thiophen-2-yl)-1H-benzo[d]imidazole (TBI) was synthesized under microwave conditions and was characterized by FT-IR, dispersive Raman, (1)H-, (13)C-, DEPT-, HETCOR-NMR spectroscopies and density functional theory (DFT) computations. The FT-IR and dispersive Raman spectra of TBI were recorded in the regions 4000-400 cm(-1) and 4000-100 cm(-1). The experimental vibrational spectra were interpreted with the help of normal coordinate analysis based on DFT/B3LYP/6-311++G(d,p) theory level for the more stable tautomeric form (Tautomer 1). The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. A satisfactory consistency between the experimental and theoretical findings was obtained. The frontier molecular orbitals (FMOs), atomic charges and NMR shifts of the two stable tautomeric forms were also obtained at the same theory level without any symmetry restrictions. In addition, the title compound was screened for its antimicrobial activity and was found to be exhibit antifungal and antibacterial effects.
authors.affiliation: Department of Physics, Bilecik Şeyh Edebali University, 11210 Bilecik, Turkey. arslan.unal@bilecik.edu.tr
authors.forename: Arslan
authors.initials: A
authors.lastname: Unal
authors.forename: Bilge
authors.initials: B
authors.lastname: Eren
mesh_terms: D000890:Anti-Infective Agents / Q000737:chemistry* / Q000494:pharmacology; D001419:Bacteria / Q000187:drug effects; D001424:Bacterial Infections / Q000188:drug therapy; D005658:Fungi / Q000187:drug effects; D006801:Humans; D007093:Imidazoles / Q000737:chemistry* / Q000494:pharmacology; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D009181:Mycoses / Q000188:drug therapy; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013876:Thiophenes / Q000737:chemistry* / Q000494:pharmacology
chemical_list: D000890:Anti-Infective Agents; D007093:Imidazoles; D013876:Thiophenes
keywords: 2-(Thiophen-2-yl)-1H-benzo[d]imidazole; Benzimidazole; DFT; NMR; Thiophene; Vibrational spectra