Experimental, spectroscopic and theoretical investigation of (+)-(R)-5-[1-(Benzenesulfonamido)-2-phenylethyl]-4-phenethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

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dc.authoridBasaran, Eyup/0000-0002-7840-5919
dc.authoridAygun, Muhittin/0000-0001-9670-9062
dc.authoridoruc-emre, emine elcin/0000-0001-6840-9660
dc.authoridozdemir tari, gonca/0000-0001-5919-1778
dc.authoridIyidogan, Aysegul/0000-0002-8088-6010
dc.contributor.authorBasaran, Eyup
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorTari, Gonca Ozdemir
dc.contributor.authorCeylan, Umit
dc.contributor.authorKarakucuk-Iyidogan, Aysegul
dc.contributor.authorOruc-Emre, Emine Elcin
dc.contributor.authorAygun, Muhittin
dc.date.accessioned2025-03-23T19:39:22Z
dc.date.available2025-03-23T19:39:22Z
dc.date.issued2022
dc.departmentSinop Üniversitesi
dc.description.abstractIn this study, an enantiomerically pure triazole derivative, namely, (+)-(R)-5-[1-(benzenesulfonamido)-2-phenylethyl]-4-phenethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione was successfully synthesized in high yield and characterized by spectroscopic techniques (FT-IR and UV-Vis) and single crystal X-ray diffraction analysis. Hirshfeld surface (HS) analysis revealed the nature of intermolecular contacts, the fingerprint plots, and molecular surface contours. All theoretical computations were calculated using density functional theory (DFT) B3LYP method with the help of 6-311G(d,p) basis set. Chemical activity descriptors were studied for global (HOMO, LUMO, hardness, and softness parameters) and local (MEP, Fukui function, net charges). The stability of the molecule arising from hyper conjugative interactions, charge delocalization was analyzed by using natural bond orbital analysis (NBO) and in the continuation of the study, nonlinear optical properties were examined. (C) 2021 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2021.131996
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85120849266
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.131996
dc.identifier.urihttps://hdl.handle.net/11486/6334
dc.identifier.volume1251
dc.identifier.wosWOS:000744643000001
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.subjectXRD
dc.subjectDFT
dc.subjectNLO
dc.subjectChemical activity
dc.subjectHirshfeld surface analysis
dc.titleExperimental, spectroscopic and theoretical investigation of (+)-(R)-5-[1-(Benzenesulfonamido)-2-phenylethyl]-4-phenethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
dc.typeArticle

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