Experimental (XRD, FTIR, UV-Vis, NMR) and theoretical investigations (chemical activity descriptors, NBO, DNA/ECT) of (E)-2-((2-hydroxy-5-methoxybenzylidene)amino)-4-nitrophenol

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dc.authoridGuzel, Enis/0000-0001-8068-2934
dc.contributor.authorGuzel, Enis
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorCicek, Ceren
dc.contributor.authorAgar, Erbil
dc.contributor.authorYavuz, Metin
dc.date.accessioned2025-03-23T19:34:45Z
dc.date.available2025-03-23T19:34:45Z
dc.date.issued2021
dc.departmentSinop Üniversitesi
dc.description.abstractThe new Schiff base of compound was synthesized and characterized by XRD, FTIR, UV-Vis and NMR techniques. The structure with two molecules in its asymmetric unit showed the enol-imine form in one and the keto-amine form in the other. Both tautomeric forms are stabilized by strong O-H horizontal ellipsis N and N-H horizontal ellipsis O intramolecular hydrogen bonds. Optimized geometrical parameters and calculated spectroscopic features obtained by DFT/B3LYP/6-31G(d,p) calculations show a good agreement with the experimental data. Accordingly local and global chemical activity descriptors were investigated.
dc.identifier.doi10.1080/15421406.2021.1905143
dc.identifier.endpage76
dc.identifier.issn1542-1406
dc.identifier.issn1563-5287
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85110920999
dc.identifier.scopusqualityQ4
dc.identifier.startpage58
dc.identifier.urihttps://doi.org/10.1080/15421406.2021.1905143
dc.identifier.urihttps://hdl.handle.net/11486/5726
dc.identifier.volume724
dc.identifier.wosWOS:000668024500001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofMolecular Crystals and Liquid Crystals
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectChemical activity
dc.subjectHirshfeld surfaces
dc.subjectspectroscopic methods
dc.subjectX-ray analysis
dc.titleExperimental (XRD, FTIR, UV-Vis, NMR) and theoretical investigations (chemical activity descriptors, NBO, DNA/ECT) of (E)-2-((2-hydroxy-5-methoxybenzylidene)amino)-4-nitrophenol
dc.typeArticle

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