Publication:
Investigating the New Schiff Base (E)-2-(((2-bromo-3-methylphenyl)imino)methyl)-4-methoxyphenol Using Synthesis, XRD, DFT, FTIR Spectroscopy, Hirshfeld, NBO, Frontier Molecular Orbitals, MEP and Electrophilicity-Based Charge Transfer Analysis

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dc.authorwosidÇiçek, Candan/Abh-1161-2021
dc.authorwosidVázquez-López, Ezequiel M./A-1770-2008
dc.authorwosidÇoruh, Ufuk/Hjz-4626-2023
dc.authorwosidSuhta, Abdurrahman/Hjg-7742-2022
dc.authorwosidVazquez-Lopez, Ezequiel M/A-1770-2008
dc.contributor.authorSuhta, Abdurrahman
dc.contributor.authorCicek, Ceren
dc.contributor.authorCoruh, Ufuk
dc.contributor.authorAgar, Erbil
dc.contributor.authorLopez, Ezequiel M. Vazquez
dc.contributor.authorIDÇoruh, Ufuk/0000-0002-8007-4629
dc.contributor.authorIDVazquez-Lopez, Ezequiel M/0000-0002-6012-0931
dc.contributor.authorIDSuhta, Abdurrahman/0000-0003-4466-7862
dc.date.accessioned2025-12-11T01:30:02Z
dc.date.issued2023
dc.departmentOndokuz Mayıs Üniversitesien_US
dc.department-temp[Suhta, Abdurrahman; Coruh, Ufuk] OndokuzMayis Univ, Fac Sci, Dept Phys, TR-55139 Samsun, Turkiye; [Cicek, Ceren; Agar, Erbil] OndokuzMayis Univ, Fac Sci, Dept Chem, TR-55139 Samsun, Turkiye; [Lopez, Ezequiel M. Vazquez] Univ Vigo, Dept Inorgan Chem, Vigo 36310, Galicia, Spainen_US
dc.descriptionÇoruh, Ufuk/0000-0002-8007-4629; Vazquez-Lopez, Ezequiel M/0000-0002-6012-0931; Suhta, Abdurrahman/0000-0003-4466-7862en_US
dc.description.abstractIn this research, the title compound was synthesized and characterized using spectroscopic analyses like FTIR and XRD. The compound's structure was optimized using Density Functional Theory (DFT) at B3LYP method with 6-311++G(d,p) basis set. The experimental parameters obtained by XRD were found to agree well with the theoretically calculated parameters. The title compound was studied using several methods, including FMOs, MEP, Hirshfeld surface analysis, 2D fingerprint global chemical reactivity descriptors.en_US
dc.description.woscitationindexScience Citation Index Expanded
dc.identifier.endpage452en_US
dc.identifier.issn0253-5106
dc.identifier.issue5en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage439en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12712/44115
dc.identifier.volume45en_US
dc.identifier.wosWOS:001104756900009
dc.identifier.wosqualityQ4
dc.language.isoenen_US
dc.publisherChem Soc Pakistanen_US
dc.relation.ispartofJournal of the Chemical Society of Pakistanen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSchiff Base Compoundsen_US
dc.subjectX-Ray Diffractionen_US
dc.subjectDFT Calculationsen_US
dc.subjectHirshfeld Surfacesen_US
dc.subjectMEPen_US
dc.subjectDNA/ECT Charge Transfer Methoden_US
dc.titleInvestigating the New Schiff Base (E)-2-(((2-bromo-3-methylphenyl)imino)methyl)-4-methoxyphenol Using Synthesis, XRD, DFT, FTIR Spectroscopy, Hirshfeld, NBO, Frontier Molecular Orbitals, MEP and Electrophilicity-Based Charge Transfer Analysisen_US
dc.typeArticleen_US
dspace.entity.typePublication

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