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.authoridGuder, Aytac -- 0000-0002-1190-8749; Ozcelik, Nefise -- 0000-0002-6972-1071; SOYLU, SERKAN -- 0000-0002-8440-1260;
dc.contributor.authorAlaşalvar, Can
dc.contributor.authorSoylu, Mustafa Serkan
dc.contributor.authorGüder, Aytaç
dc.contributor.authorAlbayrak, Çiğdem
dc.contributor.authorApaydın, Gökhan
dc.contributor.authorDilek Özçelik, Nefise
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:28:24Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:28:24Z
dc.date.issued2014
dc.departmentFen-Edebiyat Fakültesi
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).
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.endpage366en_US
dc.identifier.issn1386-1425
dc.identifier.pmid24810021
dc.identifier.scopusqualityQ1
dc.identifier.startpage357en_US
dc.identifier.urihttps://doi.org/10.1016/j.saa.2014.03.069
dc.identifier.urihttps://hdl.handle.net/20.500.12451/6034
dc.identifier.volume130en_US
dc.identifier.wosWOS:000338806800047
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherPERGAMON-ELSEVIER SCIENCE
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.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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