Novel methoxyquinoline derivative: Synthesis, characterization, crystal structure, Hirshfeld surface, thermodynamic properties, and quantum chemical calculation of 3,6,8-trimethoxyquinoline

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dc.authoridOkten, Salih/0000-0001-9656-1803
dc.authoridERSANLI, CEM CUNEYT/0000-0002-8113-5091
dc.contributor.authorOkten, Salih
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorErsanli, Cem Cuneyt
dc.contributor.authorCakmak, Osman
dc.date.accessioned2025-01-21T16:42:56Z
dc.date.available2025-01-21T16:42:56Z
dc.date.issued2021
dc.departmentKırıkkale Üniversitesi
dc.description.abstractIn this study, we describe the synthesis and structural characterization of novel 3,6,8-trimethoxyquinoline (2) by X-ray, FT-IR, NMR analysis, and its computational investigations. The molecular geometry of title coumpound was also optimized by using density functional theory (DFT/B3LYP) and Hartree-Fock (HF) methods with the 6-311 G(d,p) basis set, and geometric parameters were compared with the experimental data. Theoretical calculations are a good way for obtaining comprehensive information about global and local chemical activity, and chemical and molecular properties that reveal the nucleophilic and electrophilic nature. Molecular electrostatic potential (MEP) distribution, thermodynamic parameters, frontier molecular orbitals (FMOs), Fukui functions, and net charge analysis of (2) were also investigated. Also, the interactions between the molecule with DNA bases such as guanine, adenine, thymine, and cytosine were investigated by using the electrophilicity-based charge transfer (ECT) method and charge transfer (Delta N) for investigating the charge transfer, electrophilic, and nucleophilic nature.
dc.description.sponsorshipKrkkale University Scientific Research Projects Coordination Unity [2017/067]
dc.description.sponsorshipThis work was supported by grants from Krkkale University Scientific Research Projects Coordination Unity (Project number: 2017/067). The authors acknowledge Scientific and Technological Research Application and Research Center (SUBITAM), Sinop University, Turkey, for the use of the Bruker D8-QUEST diffractometer.
dc.identifier.doi10.1080/15421406.2020.1848260
dc.identifier.endpage58
dc.identifier.issn1542-1406
dc.identifier.issn1563-5287
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85107661053
dc.identifier.scopusqualityQ4
dc.identifier.startpage37
dc.identifier.urihttps://doi.org/10.1080/15421406.2020.1848260
dc.identifier.urihttps://hdl.handle.net/20.500.12587/25173
dc.identifier.volume714
dc.identifier.wosWOS:000658893200005
dc.identifier.wosqualityQ4
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_20241229
dc.subjectCharge transfer; chemical activity; methoxyquinoline; quinoline; substitution; X-ray diffraction method
dc.titleNovel methoxyquinoline derivative: Synthesis, characterization, crystal structure, Hirshfeld surface, thermodynamic properties, and quantum chemical calculation of 3,6,8-trimethoxyquinoline
dc.typeArticle

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