Scrutinizing the two new o-hydroxy Schiff bases from the point of tautomeric behavior and non-covalent interactions (H-bond, Br•••Br, π•••π and C-H•••π) in their supramolecular architectures

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dc.authoridKastas, Gokhan/0000-0002-5956-405X
dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorKastas, Gokhan
dc.contributor.authorKastas, Cigdem Albayrak
dc.date.accessioned2025-03-23T19:39:36Z
dc.date.available2025-03-23T19:39:36Z
dc.date.issued2019
dc.departmentSinop Üniversitesi
dc.description.abstractTwo new Schiff bases, (E)-4,6-dibromo-2-[(5-chloro-2-methylphenylimino)methyl]-3-methoxyphenol (1) and (E)-4-bromo-2-[(4-bromophenylimino)methyl]-5-methoxyphenol (2), have been investigated by focusing on the prototropy-related-changes in the geometric parameters, the molecular planarity and the way of crystal packing. X-ray diffraction (XRD), density functional theory (DFT), Hartree-Fock theory (HF) and Moller-Plesset perturbation theory (MP2) and harmonic oscillator model of aromaticity (HOMA) studies show the preference of phenol-imine form by the compounds. The crystal packings of the compounds have been studied in detail by noting the importance of the substituent type and position in regulating the non-covalent interactions, thus, the formation of supramolecular networks. The results underline the fact that the halogen atoms of high polarizability and their presence in the appropriate position dominate the construction of supramolecular structure in Schiff bases. (C) 2019 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2019.02.058
dc.identifier.endpage434
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85062292382
dc.identifier.scopusqualityQ1
dc.identifier.startpage427
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2019.02.058
dc.identifier.urihttps://hdl.handle.net/11486/6375
dc.identifier.volume1184
dc.identifier.wosWOS:000461047100048
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.subjectSchiff base
dc.subjectTautomerism
dc.subjectPhenol-imine
dc.subjectKeto-amine
dc.subjectXRD
dc.titleScrutinizing the two new o-hydroxy Schiff bases from the point of tautomeric behavior and non-covalent interactions (H-bond, Br•••Br, π•••π and C-H•••π) in their supramolecular architectures
dc.typeArticle

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