5-Benzyl-4-[3-(1H-imidazol-1-yl)propyl]-2H-1,2,4-triazol-3(4H)-ones: Synthesis, spectroscopic characterization, crystal structure and a comparison of theoretical and experimental IR results by DFT calculations

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dc.authoridDegirmencioglu, Ismail/0000-0002-7964-0427
dc.contributor.authorUnver, Yasemin
dc.contributor.authorSancak, Kemal
dc.contributor.authorTanak, Hasan
dc.contributor.authorDegirmencioglu, Ismail
dc.contributor.authorDugdu, Esra
dc.contributor.authorEr, Mustafa
dc.contributor.authorIsik, Samil
dc.date.accessioned2024-09-29T15:57:58Z
dc.date.available2024-09-29T15:57:58Z
dc.date.issued2009
dc.departmentKarabük Üniversitesien_US
dc.description.abstractThe synthesis and structural properties of novel compounds, 5-Benzyl-4-[3-(1H-imidazol-1-yl)propyl]-2H-1,2,4-triazol-3(4H)-ones (3a-c) have been described. These products were obtained by the reaction of ethyl 2-[1-ethoxy-2-(phenyl or substituted phenyl)ethylidene]hydrazinecarboxylates (1) and N-(3-aminopropyl)imidazol (2). The structures of compounds 3a-c have been inferred through UV-vis, IR, H-1/C-13 NMR, mass spectrometry, elemental analyses, and X-ray crystallography. DFT level 6-31G*(d,p) calculations provided structural information and IR data that were in good agreement with experimental results for compound 3a. Additionally, the electronic structure of compound 3a has been studied by DFT level 6-31G*(d,p) calculations using the X-ray data. (C) 2009 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipKaradeniz Technical University [2007.111.002.11]; scientific and technological research council (TUBITAK) of Turkey [107T065]en_US
dc.description.sponsorshipThis study was supported by Grants from Karadeniz Technical University (project No.: 2007.111.002.11) and the scientific and technological research council (TUBITAK project No.: 107T065) of Turkey.en_US
dc.identifier.doi10.1016/j.molstruc.2009.07.045
dc.identifier.endpage55en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.issue1-3en_US
dc.identifier.scopus2-s2.0-70349129908en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage46en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2009.07.045
dc.identifier.urihttps://hdl.handle.net/20.500.14619/5122
dc.identifier.volume936en_US
dc.identifier.wosWOS:000273349000008en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject1,2,4-Triazolesen_US
dc.subjectImidazolen_US
dc.subjectIRen_US
dc.subjectDFT calculationsen_US
dc.subjectUV-visen_US
dc.subjectX-ray crystallographyen_US
dc.title5-Benzyl-4-[3-(1H-imidazol-1-yl)propyl]-2H-1,2,4-triazol-3(4H)-ones: Synthesis, spectroscopic characterization, crystal structure and a comparison of theoretical and experimental IR results by DFT calculationsen_US
dc.typeArticleen_US

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