Synthesis, X-ray diffraction method, spectroscopic characterization (FT-IR, 1H and 13C NMR), antimicrobial activity, Hirshfeld surface analysis and DFT computations of novel sulfonamide derivatives

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dc.authoridozdemir, Fethi Ahmet/0000-0001-7215-9692
dc.authoridOzdemir, Namik/0000-0003-3371-9874
dc.authoriddayan, osman/0000-0002-0764-1965
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorOzdemir, Fethi Ahmet
dc.contributor.authorDayan, Osman
dc.contributor.authorSerbetci, Zafer
dc.contributor.authorOzdemir, Namik
dc.date.accessioned2025-03-23T19:39:36Z
dc.date.available2025-03-23T19:39:36Z
dc.date.issued2018
dc.departmentSinop Üniversitesi
dc.description.abstractSynthesized compounds of N-(2-aminophenyl)benzenesulfonamide 1 and (Z)-N-(2-((2-nitrobenzylidene)amino)phenyl)benzenesulfonamide 2 were characterized by antimicrobial activity, FT-IR, H-1 and C-13 NMR. Two new Schiff base ligands containing aromatic sulfonamide fragment of (Z)-N-(2-((3-nitrobenzylidene)amino)phenyl)benzenesulfonamide 3 and (Z)-N-(2-((4-nitrobenzylidene)amino)phenyl)benzenesulfonamide 4 were synthesized and investigated by spectroscopic techniques including 1H and 13C NMR, FT-IR, single crystal X-ray diffraction, Hirshfeld surface, theoretical method analyses and by antimicrobial activity. The molecular geometry obtained from the X-ray structure determination was optimized Density Functional Theory (DFT/B3LYP) method with the 6-311++G(d,p) basis set in ground state. From the optimized geometry of the molecules of 3 and 4, the geometric parameters, vibrational wavenumbers and chemical shifts were computed. The optimized geometry results, which were well represented the X-ray data, were shown that the chosen of DFT/B3LYP 6-311G++(d,p) was a successful choice. After a successful optimization, frontier molecular orbitals, chemical activity, non-linear optical properties (NLO), molecular electrostatic mep (MEP), Mulliken population method, natural population analysis (NPA) and natural bond orbital analysis (NBO), which cannot be obtained experimentally, were calculated and investigated. (C) 2018 Published by Elsevier B.V.
dc.identifier.doi10.1016/j.molstruc.2018.02.063
dc.identifier.endpage137
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85042112251
dc.identifier.scopusqualityQ1
dc.identifier.startpage122
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2018.02.063
dc.identifier.urihttps://hdl.handle.net/11486/6385
dc.identifier.volume1161
dc.identifier.wosWOS:000428972900015
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectX-ray diffraction method
dc.subjectFT-IR and NMR spectroscopy
dc.subjectAntimicrobial activity
dc.subjectHirshfeld surfaces
dc.subjectComputational method
dc.titleSynthesis, X-ray diffraction method, spectroscopic characterization (FT-IR, 1H and 13C NMR), antimicrobial activity, Hirshfeld surface analysis and DFT computations of novel sulfonamide derivatives
dc.typeArticle

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