New 1,3,4-thiadiazol derivatives: Synthesis, computational study and X-Ray

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dc.authoridemirik, mustafa/0000-0001-9489-9093
dc.authoridSahin, Onur/0000-0003-3765-3235
dc.contributor.authorUnluer, Dilek
dc.contributor.authorDugdu, Esra
dc.contributor.authorEmirik, Mustafa
dc.contributor.authorSahin, Onur
dc.contributor.authorUnver, Yasemin
dc.contributor.authorSancak, Kemal
dc.date.accessioned2025-03-23T19:39:26Z
dc.date.available2025-03-23T19:39:26Z
dc.date.issued2020
dc.departmentSinop Üniversitesi
dc.description.abstractIn this study, 4-hydroxyphenyl-3H-1,2,4-triazol-3-one derivatives (la-d), cyanomethoxyphenyl-3-alkyl/aryl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-acetonitriles (2a-d) and bis amino-1,3,4-thiadiazol-5-alkyl/aryl-2,4-dihydro-3H-1,2,4-triazol-3-one (3a-d) were synthesized. The new compounds were characterized by elemental analyses, IR, H-1 NMR, C-13 NMR and mass spectral studies. The molecular structure of compound 2c was determined by X-ray diffraction. Vibrational data, H-1 NMR and C-13 NMR chemical shifts of compound 3 b were obtained by DET/B3LYP/6-311++G(d,p) method and theoretical spectral data were compared with the experimental ones. Furthermore, Gauswiev 5.0 was used to visualize the results of the computation MEP surface for compound 3 b. (C) 2020 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2020.127733
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85078772730
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2020.127733
dc.identifier.urihttps://hdl.handle.net/11486/6360
dc.identifier.volume1207
dc.identifier.wosWOS:000517790600031
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.subject1,3,4-Thiadiazole
dc.subjectX-ray
dc.subjectIR and NMR
dc.subjectDFT study
dc.titleNew 1,3,4-thiadiazol derivatives: Synthesis, computational study and X-Ray
dc.typeArticle

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