Spectroscopic, EPR, X-ray structural, and DFT studies of the complex compound of N4-donor ligand with copper(II)

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dc.authoridAcar-Selcuki (Acar Selcuki), Nursel/0000-0001-9292-0637
dc.authoridYILMAZ, ISMAIL/0000-0002-0139-0122
dc.authoridColes, Simon/0000-0001-8414-9272
dc.contributor.authorYilmaz, Ismail
dc.contributor.authorAcar, Nursel S.
dc.contributor.authorColes, Simon J.
dc.contributor.authorSengul, Abdurrahman
dc.date.accessioned2024-09-29T16:00:26Z
dc.date.available2024-09-29T16:00:26Z
dc.date.issued2020
dc.departmentKarabük Üniversitesien_US
dc.description.abstractA new mononuclear neutral five-coordinate copper(II) coordination compound [Cu(L)(H2O)] (1) (L = 6,6'-bis(NH-benzimidazol-2-yl)-2,2'-bipyridine) was synthesized and characterized by IR, UV-Vis, EPR and LC-MS (APCI) analysis. The crystal structure was also determined by X-ray crystallography. In 1, the copper(II) center adopts a five-coordinate distorted square-pyramidal (SP) geometry in which the basal plane formed by four of the nitrogen atoms of the ligand while the apical position is occupied by the oxygen atom of the water molecule. The four Cu-N bond lengths are 1.987(4), 1.992(4), 2.020(5) and 2.027(4) angstrom, and the longest bond of the apical Cu-O-w is 2.234(4) angstrom. The ligand undergoes deprotonation upon coordination to the metal center and acts as a dianionic tetradentate chelate to form a neutral complex [CuN4O]. The X-band EPR data of 1 are in agreement with the crystallographic data indicating a typical five-coordinate SP geometry. This geometry is also obtained by Density Functional Theory calculations. Time-dependent (TD) DFT calculations were used to shed light on the assignment and the nature of the electronic transitions observed in the UV-Vis spectrum. The calculated results are found to be consistent with the experimental data. Non-linear optical properties were also calculated by DFT calculations. (C) 2020 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipTurkish Scientific and Technical Research Council (TUBITAK) [TBAG-2450, 111T062]en_US
dc.description.sponsorshipThis work was supported by the Turkish Scientific and Technical Research Council (TUBITAK) [TBAG-2450, grant number 111T062]. Computer time provided on FenCluster by Faculty of Science, Ege University and on TUBITAK-ULAKBIM TRUBA resources are gratefully acknowledged.en_US
dc.identifier.doi10.1016/j.molstruc.2020.128204
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85083077216en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2020.128204
dc.identifier.urihttps://hdl.handle.net/20.500.14619/5135
dc.identifier.volume1214en_US
dc.identifier.wosWOS:000535457100004en_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/openAccessen_US
dc.subjectCopperen_US
dc.subjectEPRen_US
dc.subjectTetradentateen_US
dc.subjectBipyridineen_US
dc.subjectBenzimidazoleen_US
dc.subjectDensity functional theoryen_US
dc.titleSpectroscopic, EPR, X-ray structural, and DFT studies of the complex compound of N4-donor ligand with copper(II)en_US
dc.typeArticleen_US

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