Crystal structure, Hirshfeld surface analysis and theoretical calculations of an oxalato-bridged copper(II) complex: ?-oxalato-bis[(2,2'-bipyridine) hydrate copper(II) nitrate]

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dc.authoridDIREM, Amani/0000-0002-6347-9173
dc.contributor.authorBoutobba, Zina
dc.contributor.authorDirem, Amani
dc.contributor.authorSayin, Koray
dc.contributor.authorEl Bali, Brahim
dc.contributor.authorLachkar, Mohammed
dc.contributor.authorBenali-Cherif, Nourredine
dc.date.accessioned2024-10-26T18:11:17Z
dc.date.available2024-10-26T18:11:17Z
dc.date.issued2020
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThe copper complex [Cu-2(Bipy)(2)(H2O)(2)(C2O4)(NO3)(2)] (Bipy=2,2 '-bipyridine; C2O42-=oxalate) has been synthesized and characterized by single-crystal X-ray diffraction and FTIR spectroscopy. The structure determination revealed that the title compound contains centrosymmetric doubly charged dinuclear oxalato-bridged copper(II) complex cations, nitrate counter ions and water molecules. In this complex, the oxalate ligand is coordinated in a bis-bidentate bridging mode to the copper atoms. Each Cu(II) atom has a distorted tetragonal-bipyramidal environment, being coordinated by two N atoms of a chelating 2,2 '-bipyridine ligand and two O atoms of the doubly deprotonated oxalate anion. Pairs of monodentate nitrate anions and aqua ligands are linked to the metallic cations in an axial position. The H-bonds occurring in the crystal structure result in the formation of 2D supramolecular chains and 3D networks. The Hirshfeld surface analysis of the complex has shown the presence of strong O-H...O and C-H...O hydrogen bonds together with non-classical weak C-H...pi, pi...pi, pi...lp/lp...pi and lp ...lp interactions. Furthermore, the theoretical calculations results are in agreement with the experimental geometric parameters. The NMR spectra and the MEP maps were also calculated.
dc.description.sponsorshipUniversity of Abbes Laghrour Khenchela, Algeria
dc.description.sponsorshipThe numerical calculations reported in this paper were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA Resources). AD acknowledges The University of Abbes Laghrour Khenchela, Algeria for financial support.
dc.identifier.doi10.1007/s13738-019-01805-0
dc.identifier.endpage685
dc.identifier.issn1735-207X
dc.identifier.issn1735-2428
dc.identifier.issue3
dc.identifier.scopus2-s2.0-85074844500
dc.identifier.scopusqualityQ3
dc.identifier.startpage671
dc.identifier.urihttps://doi.org/10.1007/s13738-019-01805-0
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30582
dc.identifier.volume17
dc.identifier.wosWOS:000494508900001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of the Iranian Chemical Society
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectOxalato-bridged complexes
dc.subjectCrystal structure
dc.subjectHydrogen bonds
dc.subjectHirshfeld surface analysis
dc.subjectTheoretical calculation
dc.subjectMEP
dc.titleCrystal structure, Hirshfeld surface analysis and theoretical calculations of an oxalato-bridged copper(II) complex: ?-oxalato-bis[(2,2'-bipyridine) hydrate copper(II) nitrate]
dc.typeArticle

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