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Experimental (XRD, FTIR, UV-Vis, NMR) and Theoretical Investigations (Chemical Activity Descriptors, NBO, DNA/ECT) of (E)-2

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dc.authorscopusid57212141572
dc.authorscopusid56081850900
dc.authorscopusid57212151490
dc.authorscopusid7003281189
dc.authorscopusid8338092700
dc.authorwosidÇiçek, Candan/Abh-1161-2021
dc.contributor.authorGuzel, Enis
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorCicek, Ceren
dc.contributor.authorAgar, Erbil
dc.contributor.authorYavuz, Metin
dc.contributor.authorIDGüzel, Enis/0000-0001-8068-2934
dc.date.accessioned2025-12-11T01:03:02Z
dc.date.issued2021
dc.departmentOndokuz Mayıs Üniversitesien_US
dc.department-temp[Guzel, Enis; Yavuz, Metin] Ondokuz Mayis Univ, Fac Arts & Sci, Dept Phys, TR-55139 Samsun, Turkey; [Demircioglu, Zeynep] Sinop Univ, Fac Arts & Sci, Dept Phys, TR-5700 Sinop, Turkey; [Cicek, Ceren; Agar, Erbil] Ondokuz Mayis Univ, Fac Arts & Sci, Dept Chem, TR-55139 Samsun, Turkeyen_US
dc.descriptionGüzel, Enis/0000-0001-8068-2934;en_US
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.en_US
dc.description.woscitationindexScience Citation Index Expanded
dc.identifier.doi10.1080/15421406.2021.1905143
dc.identifier.endpage76en_US
dc.identifier.issn1542-1406
dc.identifier.issn1563-5287
dc.identifier.issue1en_US
dc.identifier.scopus2-s2.0-85110920999
dc.identifier.scopusqualityQ4
dc.identifier.startpage58en_US
dc.identifier.urihttps://doi.org/10.1080/15421406.2021.1905143
dc.identifier.urihttps://hdl.handle.net/20.500.12712/40938
dc.identifier.volume724en_US
dc.identifier.wosWOS:000668024500001
dc.identifier.wosqualityQ4
dc.language.isoenen_US
dc.publisherTaylor & Francis Ltden_US
dc.relation.ispartofMolecular Crystals and Liquid Crystalsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectChemical Activityen_US
dc.subjectHirshfeld Surfacesen_US
dc.subjectSpectroscopic Methodsen_US
dc.subjectX-Ray Analysisen_US
dc.titleExperimental (XRD, FTIR, UV-Vis, NMR) and Theoretical Investigations (Chemical Activity Descriptors, NBO, DNA/ECT) of (E)-2en_US
dc.typeArticleen_US
dspace.entity.typePublication

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