XRD, Ff-IR and UV characterization, hirshfeld surface analysis and local-global chemical descriptor studies of (E)-2-((3-fluorophenylimino)methyl)-3-methoxyphenol (1) and (E)-2-((2-fluorophenylimino)methyl)-3-methoxyphenol (2)

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorKastas, Cigdern Albayrak
dc.contributor.authorBuyukgungor, Orhan
dc.date.accessioned2025-03-23T19:39:36Z
dc.date.available2025-03-23T19:39:36Z
dc.date.issued2018
dc.departmentSinop Üniversitesi
dc.description.abstractA series of novel (E)-2-((3-fluorophenylimino)methyl)-3-methoxyphenol (1) and (E)-2-((2-fluorophenylimino)methyl)-3-methoxyphenol (2) were synthesized and characterized by X-ray diffraction method, FT-IR and UV-Vis techniques. The experimental FI-IR and UV-Vis spectra showed that 1 and 2 were formed single crystal and displayed enol-imine form. Hirshfeld surface analysis was carried out for title molecules, which reveals the nature of intermolecular contacts, the fingerprint plots and molecular surface contours (d(norm), d(i) and d(e)). The optimized molecular geometry (bond length, bond angle, torsion angle) and all other theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-31G (d,p) basis set. The optimized geometry results, which were well represented by the X-ray data, show that DFT/B3LYP 6-31G (d,p) was a suitable level of theory. After a successful optimization, frontier molecular orbitals, chemical activity, non-linear optical properties (NLO), natural bond orbital (NBO) analysis, molecular electrostatic potential (MEP), fukui function analysis, Mulliken population method (MPA) and natural population analysis (NPA), which cannot be obtained experimentally, were calculated and investigated. (C) 2018 Published by Elsevier B.V.
dc.description.sponsorshipUniversity Research Fund [F.279]
dc.description.sponsorshipThe authors wish to acknowledge the Faculty of Arts and Science, Ondokuz Mayis University, Turkey, for the use of the STOE IPDS 2 diffractometer (purchased under grant F.279 of the University Research Fund) and Amasya University, Turkey, for the use of GaussView 5.0 and Gaussian09 program package.
dc.identifier.doi10.1016/j.molstruc.2018.04.030
dc.identifier.endpage146
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85047405015
dc.identifier.scopusqualityQ1
dc.identifier.startpage131
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2018.04.030
dc.identifier.urihttps://hdl.handle.net/11486/6383
dc.identifier.volume1166
dc.identifier.wosWOS:000434005500014
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.subjectX-ray diffraction method
dc.subjectFT-IR
dc.subjectUV-Vis
dc.subjectHirshfeld surfaces
dc.subjectComputational method
dc.titleXRD, Ff-IR and UV characterization, hirshfeld surface analysis and local-global chemical descriptor studies of (E)-2-((3-fluorophenylimino)methyl)-3-methoxyphenol (1) and (E)-2-((2-fluorophenylimino)methyl)-3-methoxyphenol (2)
dc.typeArticle

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