Molecular structure, quantum mechanical calculation and radical scavenging activities of (E)-4,6-dibromo-2-[(3,5-dimethylphenylimino)methyl]-3-methoxyphenol and (E)-4,6-dibromo-2-[(2,6-dimethylphenylimino)methyl]-3-methoxyphenol compounds

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dc.authoridOzcelik, Nefise/0000-0002-6972-1071
dc.authoridAlasalvar, Can/0000-0002-4983-962X
dc.authoridSOYLU, MUSTAFA SERKAN/0000-0002-8440-1260
dc.authoridApaydin, Gokhan/0000-0002-4647-344X
dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorAlasalvar, Can
dc.contributor.authorSoylu, Mustafa Serkan
dc.contributor.authorGuder, Aytac
dc.contributor.authorAlbayrak, Cigdem
dc.contributor.authorApaydin, Gokhan
dc.contributor.authorDilek, Nefise
dc.date.accessioned2025-03-23T19:38:07Z
dc.date.available2025-03-23T19:38:07Z
dc.date.issued2014
dc.departmentSinop Üniversitesi
dc.description.abstractIn this study, (E)-4,6-dibromo-2-[(3,5-dimethylphenylimino)methyl]-3-methoxyphenol and (E)-4,6-dibromo-2-[(2,6-dimethylphenylimino)methyl]-3-methoxyphenol compounds have been.synthesized and characterized by using X-ray crystallographic method, FT-IR and Density functional method. The molecular geometry, vibrational frequencies of, the title compounds in the ground state have been calculated by using B3LYP with the 6-31G(d,p) basis set. The tautomeric form of the compounds has been demonstrated by using single crystal X-ray method, FT-IR spectrometer and DFT method. In addition, HOMO-LUMO energy gap, molecular electrostatic potential map and NBO analysis of the compounds are performed at B3LYP/6-31G(d,p) level. It may be remarked that the free radical scavenging activities of the title compounds were assessed using DPPH., DMPD.+, and ABTS(.+) assays. The obtained results show that especially compound 2 has effective DPPH. (SC50 1.52 +/- 0.14 mu g/mL), DMPD.+ (SC50 1.22 +/- 0.21 mu g/mL), and ABTS' (SC50 3.32 +/- 0.17 mu g/mL) scavenging activities compared with standards (BHA, rutin, and trolox). (C) 2014 Elsevier B.V. All rights reserved.
dc.description.sponsorshipState of Planning Organization [2010K120480]; Sinop University in Turkey [EGTF-1901-12-03]
dc.description.sponsorshipThe authors acknowledge the Aksaray University Science and Technology Application and Research Center, Aksaray, Turkey, for use of the Bruker SMART BREEZE CCD diffractometer (purchased under grant No. 2010K120480 of the State of Planning Organization). The synthesis of the compounds in this study was financially supported by Sinop University in Turkey (Project No. EGTF-1901-12-03).
dc.identifier.doi10.1016/j.saa.2014.03.069
dc.identifier.endpage366
dc.identifier.issn1386-1425
dc.identifier.pmid24810021
dc.identifier.scopus2-s2.0-84899872670
dc.identifier.scopusqualityQ1
dc.identifier.startpage357
dc.identifier.urihttps://doi.org/10.1016/j.saa.2014.03.069
dc.identifier.urihttps://hdl.handle.net/11486/6065
dc.identifier.volume130
dc.identifier.wosWOS:000338806800047
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectSchiff base
dc.subjectCrystal structure
dc.subjectDFT method
dc.subjectRadical scavenging activities
dc.titleMolecular structure, quantum mechanical calculation and radical scavenging activities of (E)-4,6-dibromo-2-[(3,5-dimethylphenylimino)methyl]-3-methoxyphenol and (E)-4,6-dibromo-2-[(2,6-dimethylphenylimino)methyl]-3-methoxyphenol compounds
dc.typeArticle

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