کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1405246 1501712 2016 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Attractive S⋯π and π-π interactions in the pyrazine-2-thiocarboxamide structure: Experimental and computational studies in the context of crystal engineering and microbiological properties
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Attractive S⋯π and π-π interactions in the pyrazine-2-thiocarboxamide structure: Experimental and computational studies in the context of crystal engineering and microbiological properties
چکیده انگلیسی


• Intermolecular interactions were observed by X-ray study.
• DFT calculations were performed to support experimental results.
• Experimental and theoretical IR spectra were discussed.
• Thermogravimetric decomposition of compound studied was registered and discussed.

Pyrazine-2-thiocarboxamide (PTCA) was obtained after recrystallization and was characterised by elemental analysis, IR spectroscopy and thermogravimetry. Five dimers of PTCA were found in X-ray diffraction studies. These results were then compared with the known structures of a popular drug, i.e. pyrazine-2-carboxamide (PZA). S⋯π and π-π interactions were observed in the PTCA crystal structure as a novelty in X-ray measurements and our attention was focused on their role in stabilizing the PCTA structure. The geometry, energy and IR spectra for two conformers (E, Z) of PTCA and five dimers (D1-D5) were calculated for the gas phase with the DFT method at 6–311 + G(d,p) basis set. The results of calculations showed that D1 is the most stable dimer among five dimers of PTCA which were found experimentally. Thermal decomposition of PTCA was examined with the use of the TG/IR analysis (20–1000 °C) and the results were discussed. To test the antimicrobial activity of PTCA a biological assay was performed to determine its potentially pharmaceutical applications. The minimum inhibitory (MIC) and minimal bactericidal (fungicidal) concentrations (MBC) for PTCA were determined against six microorganisms.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1105, 5 February 2016, Pages 96–104
نویسندگان
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