کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1235644 1495270 2012 12 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural, antimicrobial and computational characterization of 1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Structural, antimicrobial and computational characterization of 1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea
چکیده انگلیسی

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.

The 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 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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 98, December 2012, Pages 290–301
نویسندگان
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