Synthesis, electron paramagnetic resonance studies and molecular calculations of N-aminopyrimidine salicylaldiminato copper (II) complex

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dc.contributor.authorYalçın, Şerife Pınar
dc.contributor.authorCeylan, Ümit
dc.contributor.authorSönmez, Mehmet
dc.contributor.authorHacıyusufoğlu, Mehmet Emin
dc.contributor.authorKaravelioğlu, Hatice
dc.date.accessioned2020-04-30T23:32:29Z
dc.date.available2020-04-30T23:32:29Z
dc.date.issued2017
dc.departmentDÜ, Akçakoca Meslek Yüksekokulu, Gıda Teknolojisi Bölümüen_US
dc.descriptionceylan, umit/0000-0002-1461-9889en_US
dc.descriptionWOS: 000408299900003en_US
dc.description.abstractIn this study, Cu(II) complex, C52H40CuN6O10, was synthesized and the molecular structure was characterized by experimental Electron Paramagnetic Resonance (EPR), vibrational frequencies, absorption wavelengths and compared with theoretical methods. The molecular geometry was calculated and optimized by using Gaussian 09 software and DFT-B3LYP and B3PW91 methods with the LanL2DZ basis sets in ground state. The theoretical vibrational frequencies, was optimized geometric parameters such as bond lengths, bond angles and torsion angles and absorption wavelengths, NBO, FMO analysis, HOMO-LUMO energy and nonlinear optical properties, molecular electrostatic potential, spin density have been calculated via quantum chemical methods. Theoretically calculated data were compared with experimentally measured data. Also, the results obtained by using the two basis sets were compared with each other. (C) 2017 Published by Elsevier B.V.en_US
dc.identifier.doi10.1016/j.molstruc.2017.06.074en_US
dc.identifier.endpage21en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage12en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2017.06.074
dc.identifier.urihttps://hdl.handle.net/20.500.12684/4735
dc.identifier.volume1147en_US
dc.identifier.wosWOS:000408299900003en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal Of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSchiff basesen_US
dc.subjectCu(II) complexen_US
dc.subjectElectron paramagnetic resonanceen_US
dc.subjectSpin densityen_US
dc.subjectQuantum chemical calculationsen_US
dc.titleSynthesis, electron paramagnetic resonance studies and molecular calculations of N-aminopyrimidine salicylaldiminato copper (II) complexen_US
dc.typeArticleen_US

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