Crystal structure, DFT and HF calculations and radical scavenging activities of (E)-4,6-dibromo-3-methoxy-2-[(3-methoxyphenylimino)methyl]phenol

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dc.authoridApaydin, Gokhan/0000-0002-4647-344X
dc.authoridSOYLU, MUSTAFA SERKAN/0000-0002-8440-1260
dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.authoridAlasalvar, Can/0000-0002-4983-962X
dc.authoridOzcelik, Nefise/0000-0002-6972-1071
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-3-methoxy-2-[(3-methoxyphenylimino)methyl]phenol has been synthesized and characterized by using X-ray technique and FT-IR experimentally and using B3LYP/6-31G(d,p) and HF/6-31G(d,p) methods theoretically. The intermolecular and intramolecular interactions of the title compound have been determined according to X-ray results. The molecular geometry, vibrational frequencies of the title compound in the ground state have been calculated using the density functional B3LYP and HF method with the 6-31G(d,p) basis set and calculated bond parameters and vibrational frequencies values show good agreement with experimental values. Theoretical and experimental results show that tautomeric form of the structure is phenol-imine form. Besides HOMO-LUMO energy gap, molecular electrostatic potential map were performed at B3LYP/6-31G(d,p) level. It is worthy note of that, the free radical scavenging activities of the title compound were assessed using DPPH center dot, DMPD center dot +/-, and ABTS(center dot +/-) assays. The obtained results show that the title compound has effective DPPH center dot (SC50 2.61 +/- 0.09 mu g/mL), DMPD center dot +/- (SC50 2.82 +/- 0.14 mu g/mL), and ABTS(center dot +/-) (SC50 4.91 +/- 0.18 mu g/mL) radical scavenging activities when compared with standard antioxidants (BHA, rutin, and trolox). (C) 2014 Elsevier B.V. All rights reserved.
dc.description.sponsorshipAksaray University Science and Technology Application and Research Center, Aksaray, Turkey (State of Planning Organization) [20101020480]; 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. 20101020480 of the State of Planning Organization). Synthesis section of this study was supported by Sinop University in Turkey (EGTF-1901-12-03).
dc.identifier.doi10.1016/j.saa.2014.01.104
dc.identifier.endpage327
dc.identifier.issn1386-1425
dc.identifier.pmid24566110
dc.identifier.scopus2-s2.0-84894531601
dc.identifier.scopusqualityQ1
dc.identifier.startpage319
dc.identifier.urihttps://doi.org/10.1016/j.saa.2014.01.104
dc.identifier.urihttps://hdl.handle.net/11486/6067
dc.identifier.volume125
dc.identifier.wosWOS:000334898700041
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 and HF methods
dc.subjectOptimized geometry
dc.subjectRadical scavenging activities
dc.titleCrystal structure, DFT and HF calculations and radical scavenging activities of (E)-4,6-dibromo-3-methoxy-2-[(3-methoxyphenylimino)methyl]phenol
dc.typeArticle

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