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dc.contributor.authorHABILA, Imane-
dc.date.accessioned2023-12-28T22:12:55Z-
dc.date.available2023-12-28T22:12:55Z-
dc.date.issued2021-06-16-
dc.identifier.citationImane Habila, Mouna Saoudi, Fadila Berrah, Belkacem Benmerad, Mhamed Boudraa, Hocine Merazig, Sofiane Bouacida, "A new complex of Zinc (II) with sulfamethoxazole ligand: Synthesis, crystal structure, Hirshfeld surface analysis, thermal properties, DFT calculations and antibacterial/antifungal activities", Journal of Molecular Structure. https://doi.org/10.1016/j.molstruc.2021.130903.en_US
dc.identifier.issn1872-8014-
dc.identifier.urihttp://dspace.cu-barika.dz/jspui/handle/123456789/772-
dc.description.abstractA new complex of Zinc (II), with sulfamethoxazole ligand (SMX) has been obtained at room tempera- ture by the reaction of Zinc chloride with sulfamethoxazole in ethanol solution: (5-methyl-3-isoxazol-2- yl sulfanilamido)-trichloridozinc (II), C 10 H 12 N 3 O 3 SZnCl 3 , (I) . Synthesized compound has been fully char- acterized by single-crystal X-ray diffraction (XRD), FT-IR, UV–visible absorption and NMR spectroscopy techniques and TGA analyses. The XRD analysis suggests that the crystal structure of (I) exhibits a double layers parallel to (100) plane creating cross tunnels, which are connected together via the intermolecular N-H...O and N-H...Cl hydrogen bonds to form a three- dimensional network. The intermolecular interac- tions were investigated using Hirshfeld surface analysis. The thermal behavior of (I) was also discussed using TGA which indicates that the compound is stable up to 235 °C. The DFT calculations have been per- formed by using the mPW1PW91 basis set at the TZVP level of theory and the calculated results show that the optimized geometry can well reproduce the crystal structure. Microbiological studies of this new complex with emphasis on its possible application as a novel antifungal and antibacterial agent are also performed using the well-diffusion method in DMSO.en_US
dc.language.isoenen_US
dc.publisherJournal of Molecular Structureen_US
dc.subjectSulfamethoxazole-Zn,en_US
dc.subjectSingle crystalen_US
dc.subjectNMRen_US
dc.subjectUV-visible and FT-IR spectroscopiesen_US
dc.subjectHirshfeld surface analysisen_US
dc.subjectTGA curveen_US
dc.subjectDFT/mPW1PW91/TZVP methoden_US
dc.subjectAntibacterial/antifungal activitiesen_US
dc.titleA new complex of Zinc (II) with sulfamethoxazole ligand: Synthesis, crystal structure, Hirshfeld surface analysis, thermal properties, DFT calculations and antibacterial/antifungal activitiesen_US
dc.typeArticleen_US
Collection(s) :Department of Science & Technology - قسم العلوم والتكنولوجيا

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