Studies on the synthesis, spectroscopic analysis and DFT calculations on (E)-4,6-dichloro-2-[(2-chlorophenylimino)methyl]-3methoxyphenol as a novel Schiff's base

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dc.authoridYILDIRIM, ARZU OZEK/0000-0002-2185-7009
dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.authoridYILDIRIM, M. HAKKI/0000-0001-6576-0252
dc.contributor.authorYildirim, Arzu Ozek
dc.contributor.authorYildirim, M. Hakki
dc.contributor.authorKastas, Cigdem Albayrak
dc.date.accessioned2025-03-23T19:40:46Z
dc.date.available2025-03-23T19:40:46Z
dc.date.issued2016
dc.departmentSinop Üniversitesi
dc.description.abstractIn this study, we report synthesis, single crystal X-ray diffraction, FT-IR and Uv-Vis. characterizations and computational investigations of the (E)-4,6-dichloro-2-[(2-chlorophenylimino)methyl]-3methoxyphenol. The tautomeric equilibrium between enol, keto and transition state (TS) forms of (E)-4,6-dichloro-2-[(2-chlorophenylimino)methyl]-3-methoxyphenol have been investigated by considering the presence of the compound in vacuum and various solvents. Experimental studies clearly reveal that the title compound has enol form in solid state and ethanol solution. In addition, the enol, keto and TS structures of the compound have been investigated computationally. Intramolecular proton transfer process on the O-H center dot center dot center dot N hydrogen bond and transition state structure during the transfer process have been studied by scan calculations for vacuum and solvent media. Moreover, the stabilization energies of the title compound were computed by using second-order perturbation theory to have insight on the intra- and intermolecular interactions, interaction among bonds, conjugative interactions. To find out most reactive sites of the title molecule, condensed Fukui functions have been calculated by means of natural population analysis. Nonlinear optical property calculations of the compound indicate that the compound can be used as a NLO material. (C) 2016 Elsevier B.V. All rights reserved.
dc.description.sponsorshipGiresun University [FEN-BAP-A-250414-75]
dc.description.sponsorshipAuthors thank to Professor Orhan Buyukgungor for his guidance in thus study. This study was founded by Giresun University (FEN-BAP-A-250414-75).
dc.identifier.doi10.1016/j.molstruc.2016.02.041
dc.identifier.endpage8
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84958177441
dc.identifier.scopusqualityQ1
dc.identifier.startpage1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2016.02.041
dc.identifier.urihttps://hdl.handle.net/11486/6407
dc.identifier.volume1113
dc.identifier.wosWOS:000373544300001
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.subjectPrototropic tautomerism
dc.subjectX-ray
dc.subjectFT-IR
dc.subjectDFT
dc.titleStudies on the synthesis, spectroscopic analysis and DFT calculations on (E)-4,6-dichloro-2-[(2-chlorophenylimino)methyl]-3methoxyphenol as a novel Schiff's base
dc.typeArticle

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