DFT calculations, spectroscopy and antioxidant activity studies on (E)-2-nitro-4-[(phenylimino)methyl]phenol

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dc.authoridOzcelik, Nefise/0000-0002-6972-1071
dc.authoridAlasalvar, Can/0000-0002-4983-962X
dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorTemel, Ersin
dc.contributor.authorAlasalvar, Can
dc.contributor.authorGokce, Halil
dc.contributor.authorGuder, Aytac
dc.contributor.authorAlbayrak, Cigdem
dc.contributor.authorAlpaslan, Yelda Bingol
dc.contributor.authorAlpaslan, Gokhan
dc.date.accessioned2025-03-23T19:37:59Z
dc.date.available2025-03-23T19:37:59Z
dc.date.issued2015
dc.departmentSinop Üniversitesi
dc.description.abstractWe have reported synthesis and characterization of (E)-2-nitro-4-[(phenylimino)methyl]phenol by using X-ray crystallographic method, FT-IR and UV vis spectroscopies and density functional theory (DFT). Optimized geometry and vibrational frequencies of the title compound in the ground state have been computed by using B3LYP with the 6-311G+(d,p) basis set. HOMO LUMO energy gap, Non-linear optical properties and NBO analysis of the compound are performed at B3LYP/6-311G+(d,p) level. Additionally, as remarkable properties, antioxidant activity of the title compound (CMPD) has been determined by using different antioxidant test methods i.e. ferric reducing antioxidant power (FRAP), hydrogen peroxide scavenging (HPSA), free radical scavenging (FRSA) and ferrous ion chelating activities (FICA). When compared with standards (BHA, BHT, and alpha-tocopherol), we have concluded that CPMD has effective FRAP, HPSA, FRSA and FICA. (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 compound in this study was financially supported by Sinop University in Turkey (project No. EGTF-1901-12-03).
dc.identifier.doi10.1016/j.saa.2014.09.067
dc.identifier.endpage546
dc.identifier.issn1386-1425
dc.identifier.issn1873-3557
dc.identifier.pmid25448954
dc.identifier.scopus2-s2.0-84911873969
dc.identifier.scopusqualityQ1
dc.identifier.startpage534
dc.identifier.urihttps://doi.org/10.1016/j.saa.2014.09.067
dc.identifier.urihttps://hdl.handle.net/11486/6061
dc.identifier.volume136
dc.identifier.wosWOS:000347585300047
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.subjectFT-IR
dc.subjectAntioxidant activity
dc.titleDFT calculations, spectroscopy and antioxidant activity studies on (E)-2-nitro-4-[(phenylimino)methyl]phenol
dc.typeArticle

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