title: Structural, antimicrobial and computational characterization of 1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea.
abstract: A new thiourea derivative, 1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea (bcht) has been synthesized from the reaction of 2-amino-4-chlorophenol with benzoyl isothiocyanate. The title compound has been characterized by elemental analyses, FT-IR, (13)C, (1)H NMR spectroscopy and the single crystal X-ray diffraction analysis. The structure of bcht derived from X-ray diffraction of a single crystal has been presented. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional method using 6-311++G(d,p) basis set. The complete assignments of all vibrational modes were performed on the basis of the total energy distributions (TED). Isotropic chemical shifts ((13)C NMR and (1)H NMR) were calculated using the gauge-invariant atomic orbital (GIAO) method. Theoretical calculations of bond parameters, harmonic vibration frequencies and nuclear magnetic resonance are in good agreement with experimental results. The UV absorption spectra of the compound that dissolved in ACN and MeOH were recorded. Bcht was also screened for antimicrobial activity against pathogenic bacteria and fungi.
authors.affiliation: Department of Physics, Sciences and Arts Faculty, Nevsehir University, 50300 Nevsehir, Turkey. atis@nevsehir.edu.tr
authors.forename: Murat
authors.initials: M
authors.lastname: Atiş
authors.forename: Fatma
authors.initials: F
authors.lastname: Karipcin
authors.forename: Bahtiyar
authors.initials: B
authors.lastname: Sarıboğa
authors.forename: Murat
authors.initials: M
authors.lastname: Taş
authors.forename: Hasan
authors.initials: H
authors.lastname: Çelik
mesh_terms: D000890:Anti-Infective Agents / Q000737:chemistry* / Q000494:pharmacology*; D001419:Bacteria / Q000187:drug effects; D001424:Bacterial Infections / Q000188:drug therapy; D018360:Crystallography, X-Ray; D005658:Fungi / Q000187:drug effects; D054879:Halogenation; D006801:Humans; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D009181:Mycoses / Q000188:drug therapy; D010670:Phenylthiourea / Q000031:analogs & derivatives* / Q000737:chemistry / Q000494:pharmacology; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D000890:Anti-Infective Agents; C048374:2-hydroxyphenylthiourea; D010670:Phenylthiourea