A combined experimental (XRD, FT-IR, UV-VIS and NMR) and theoretical (NBO, NLO, local & global chemical activity) studies of methyl 2-((3R,4R)-3-(naphthalen-1-yl)-4-(phenylsulfonyl) isoxazolidin-2-yl) acetate

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dc.contributor.authorGultekin, Zeynep
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorFrey, Wolfgang
dc.contributor.authorBuyukgungor, Orhan
dc.date.accessioned2025-03-23T19:39:35Z
dc.date.available2025-03-23T19:39:35Z
dc.date.issued2020
dc.departmentSinop Üniversitesi
dc.description.abstractMethyl 2-((3R,4R)-3-(naphthalen-1-yl)-4-(phenylsulfonyl) isoxazolidin-2-yl) acetate (3e) was synthesized and characterized by XRD, FT-IR, UV-Vis and NMR techniques. All theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-311G(d,p) basis set. Theoretical calculations help to obtain detailed information about local & global chemical activities, molecular and chemical properties which are reveal the electrophilic and nucleophilic nature. Accordingly, global (FMOs, hardness & softness parameters) and local (MEP, FF, net charges) chemical activity descriptors were examined. To determine the non-linear optical behaviours of title compound; the total dipole moment, mean polarizability and first-order hyperpolarizability values have been examined. (C) 2019 Published by Elsevier B.V.
dc.description.sponsorshipCankiri Karatekin University Research Fund [BAP: 2012/06]; Cankiri Karatekin University
dc.description.sponsorshipChemicals were provided by Cankiri Karatekin University Research Fund (Grant number: BAP: 2012/06) and NMR (13C, 1H, IR and UV) were supported by Cankiri Karatekin University. Many thanks to Cankiri Karatekin University for supporting this work.
dc.identifier.doi10.1016/j.molstruc.2019.126970
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85071422475
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2019.126970
dc.identifier.urihttps://hdl.handle.net/11486/6368
dc.identifier.volume1199
dc.identifier.wosWOS:000492858500042
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.subjectIsoxazolidines
dc.subjectNitrones
dc.subject1,3-Dipolar cyloadditions
dc.subjectXRD
dc.subjectHirshfeld surface analysis
dc.subjectChemical activity
dc.titleA combined experimental (XRD, FT-IR, UV-VIS and NMR) and theoretical (NBO, NLO, local & global chemical activity) studies of methyl 2-((3R,4R)-3-(naphthalen-1-yl)-4-(phenylsulfonyl) isoxazolidin-2-yl) acetate
dc.typeArticle

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