Synthesis, crystal structure, computational chemistry studies and Hirshfeld surface analysis of two Schiff bases, (E)-2-[(4-bromo-2-methylphenylimino)methyl]-4-methylphenol and (E)-2-[(4-bromo-2-methylphenylimino)methyl]-6-methylphenol

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dc.authoridERSANLI, CEM CUNEYT/0000-0002-8113-5091
dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorKastas, Cigdem Albayrak
dc.contributor.authorKastas, Gokhan
dc.contributor.authorErsanli, Cem Cuneyt
dc.date.accessioned2025-03-23T19:34:45Z
dc.date.available2025-03-23T19:34:45Z
dc.date.issued2021
dc.departmentSinop Üniversitesi
dc.description.abstractIn this study, two Schiff bases, (E)-2-[(4-bromo-2-methylphenylimino)methyl]-4-methylphenol (I) and (E)-2-[(4-bromo-2-methylphenylimino)methyl]-6-methylphenol (II) are synthesized and characterized by XRD and UV-Vis spectroscopy. The presence of various intermolecular interactions and 2 D-fingerprint regions are well supported by the Hirshfeld surface analysis. Also experimental optical energy band and gap studies are discussed. All theoretical computations (NBO, FMOs, MEP, NP, MP, FF) were calculated by Density Functional Theory (DFT) at B3LYP level by using 6-311 G(d,p) basis set. The interactions between the title molecules and DNA bases were investigated by using the ECT (electrophilicity-based charge transfer) method.
dc.identifier.doi10.1080/15421406.2020.1871178
dc.identifier.endpage61
dc.identifier.issn1542-1406
dc.identifier.issn1563-5287
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85108991694
dc.identifier.scopusqualityQ4
dc.identifier.startpage45
dc.identifier.urihttps://doi.org/10.1080/15421406.2020.1871178
dc.identifier.urihttps://hdl.handle.net/11486/5727
dc.identifier.volume723
dc.identifier.wosWOS:000667996400001
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.subjectDNA
dc.subjectECT
dc.subjectHirshfeld surface
dc.subjectoptical energy band
dc.subjectXRD
dc.titleSynthesis, crystal structure, computational chemistry studies and Hirshfeld surface analysis of two Schiff bases, (E)-2-[(4-bromo-2-methylphenylimino)methyl]-4-methylphenol and (E)-2-[(4-bromo-2-methylphenylimino)methyl]-6-methylphenol
dc.typeArticle

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