X-ray, DFT (Chemical activity, Charge transfer and Non-linear optical properties) and Spectroscopic Studies on 2-amino-4-(4-bromophenyl)-5,6[H]quinoline-3-carbonitrile (I) and 2-amino-4-(2-bromophenyl)-5,6[H]quinoline-3-carbonitrile (II)

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dc.contributor.authorUzun, Serap
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorKoc, Esra
dc.contributor.authorCeylan, Mustafa
dc.date.accessioned2025-03-23T19:39:23Z
dc.date.available2025-03-23T19:39:23Z
dc.date.issued2022
dc.departmentSinop Üniversitesi
dc.description.abstractyyy The title compounds of (I) and (II) have been synthesized and characterized by FT-IR and NMR spectroscopic techniques. Solid state crystal structures have been determined by X-ray diffraction technique. The Hirshfeld and 2D fingerprint analyses are used to investigate the intermolecular interactions in the crystal structure. The molecular geometries have also been optimized by using density functional theory (DFT/B3LYP) methods with the 6-31 + G(d,p) basis set and geometric parameters have been compared with the experimental datas. Additionally, molecular electrostatic potential (MEP), chemical activity parameters, non-linear optical (NLO) properties, ECT analysis of the title compounds have been investigated. (C) 2021 Elsevier B.V. All rights reserved.
dc.description.sponsorshipGiresun University [FEN-BAP-A-200515-86]
dc.description.sponsorshipThis study supported by Giresun University (FEN-BAP-A-200515-86) .
dc.identifier.doi10.1016/j.molstruc.2021.131318
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.131318
dc.identifier.urihttps://hdl.handle.net/11486/6337
dc.identifier.volume1247
dc.identifier.wosWOS:000709587200011
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
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.subjectQuinoline
dc.subjectDensity functional theory (DFT)
dc.subjectNon linear optical properties (NLO)
dc.subjectHirshfeld surface
dc.titleX-ray, DFT (Chemical activity, Charge transfer and Non-linear optical properties) and Spectroscopic Studies on 2-amino-4-(4-bromophenyl)-5,6[H]quinoline-3-carbonitrile (I) and 2-amino-4-(2-bromophenyl)-5,6[H]quinoline-3-carbonitrile (II)
dc.typeArticle

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