| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1235644 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2012 | 12 Pages |
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, 13C, 1H 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 (13C NMR and 1H 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.
Graphical abstractThe synthesized new thiourea derivative, 1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea characterized by elemental analyses, X-ray, FT-IR, 13C, 1H NMR, UV spectroscopy and calculated by using B3LYP method with the standard 6-311++G(d,p) basis sets; and also exhibited antimicrobial activity against, Listeria monocytogenes and Staphylococcus aureus.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The 1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea synthesized. ► The FT-IR, 13C, 1H NMR, UV spectroscopy and X-ray used for characterization. ► The B3LYP method with the standard 6-311++G(d,p) basis sets used to calculation. ► Theoretical calculations are in good agreement with experimental results. ► Bcht exhibited antimicrobial activity against, Listeria monocytogenes and Staphylococcus aureus.
