Two new Schiff bases of (E)-2,4-di-tert-butyl-6-((4-fluorophenylimino)methyl)phenol (I) and (E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenol (II): structural, spectroscopic and quantum chemical calculations

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dc.authoridMacit, Mustafa/0000-0002-5672-5161
dc.authoridGuzel, Enis/0000-0001-8068-2934
dc.contributor.authorGuzel, Enis
dc.contributor.authorMacit, Mustafa
dc.contributor.authorErguzeloglu, Ebru
dc.contributor.authorKalecik, Sedanur
dc.contributor.authorKelesoglu, Zeynep
dc.contributor.authorYavuz, Metin
dc.date.accessioned2025-03-23T19:34:44Z
dc.date.available2025-03-23T19:34:44Z
dc.date.issued2023
dc.departmentSinop Üniversitesi
dc.description.abstractIn this study, two Schiff bases, (E)-2,4-di-tert-butyl-6-((4-fluorophenylimino)methyl)phenol (I) and (E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenol (II) are synthesized and characterized by XRD, FT-IR, UV-Vis and NMR techniques. (I) and (II) compounds display enol-imine form by O-H center dot center dot center dot N intramolecular hydrogen bonds. The title compounds are stabilized by C-H center dot center dot center dot p interactions. The presence of various inter molecular interactions and 2D-fingerprint regions are well supported by the Hirshfeld surface analysis. Also experimental optical energy band and gap studies are discussed. All chemical theoretical computations are calculated by Density Functional Theory (DFT) at B3LYP level by using 3-21G basis set. Chemical activity analyses are showed that compounds have large energy gaps, higher values of hardness and lower values of softness support the title molecules are high kinetic stability. Also, chemical activity properties generate foresight about electrophilic and nucleophilic nature.
dc.identifier.doi10.1080/15421406.2023.2199185
dc.identifier.endpage113
dc.identifier.issn1542-1406
dc.identifier.issn1563-5287
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85152358031
dc.identifier.scopusqualityQ4
dc.identifier.startpage96
dc.identifier.urihttps://doi.org/10.1080/15421406.2023.2199185
dc.identifier.urihttps://hdl.handle.net/11486/5724
dc.identifier.volume763
dc.identifier.wosWOS:000967843300001
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.subjectDFT
dc.subjectHirshfeld surface
dc.subjectoptical energy band
dc.subjectspectroscopic data
dc.subjectXRD
dc.titleTwo new Schiff bases of (E)-2,4-di-tert-butyl-6-((4-fluorophenylimino)methyl)phenol (I) and (E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenol (II): structural, spectroscopic and quantum chemical calculations
dc.typeArticle

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