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dc.creatorKeškić, Tanja
dc.creatorJagličić, Zvonko
dc.creatorPevec, Andrej
dc.creatorČobeljić, Božidar
dc.creatorRadanović, Dušanka
dc.creatorGruden, Maja
dc.creatorTurel, Iztok
dc.creatorAnđelković, Katarina K.
dc.creatorBrčeski, Ilija
dc.creatorZlatar, Matija
dc.date.accessioned2020-12-14T10:14:37Z
dc.date.available2022-09-19
dc.date.issued2020
dc.identifier.issn0277-5387
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/4296
dc.description.abstractTwo binuclear double end-on azido bridged Ni(II) complexes, [Ni2L2(μ-1,1-N3)2(N3)2]⋅2H2O (1a), and [Ni2L2(μ-1,1-N3)2(N3)2]⋅4H2O (1b) having the same inner sphere, where L=((E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium, were synthesized from the same solution and characterized by single-crystal X-ray diffraction methods. Variable‐temperature magnetic susceptibility measurements showed intra-dimer ferromagnetic coupling between Ni(II) ions. The ferromagnetic coupling is supported by the broken-symmetry DFT calculations, with the level of theory chosen based on a benchmark study on 19 additional structurally related binuclear Ni(II) complexes. The role of water molecules in crystals of 1a and 1b is explained by DFT based energy decomposition analysis.
dc.languageen
dc.publisherElsevier
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200168/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS//
dc.relationSlovenian Research Agency (P1-0175)
dc.relationSlovenian Research Agency (P2-0348)
dc.rightsembargoedAccess
dc.sourcePolyhedron
dc.subjectNi(II) binuclear complexes
dc.subjectX-ray structure
dc.subjectFerromagnetic coupling
dc.subjectbroken symmetry DFT
dc.subjectDouble-hybrid functionals
dc.subjectEnergy Decomposition Analysis
dc.subjectDFT
dc.subjectexchange coupling
dc.subjectcrystal water
dc.subjectdouble end-on azido bridge
dc.titleSynthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone
dc.typearticleen
dc.rights.licenseBY-NC-ND
dcterms.abstractКешкић, Тања; Јагличић, Звонко; Груден, Маја; Aнђелковић, Катарина К.; Турел, Изток; Брчески, Илија; Златар, Матија; Певец, Aндреј; Чобељић, Божидар; Радановић, Душанка;
dc.rights.holderElsevier
dc.citation.volume191
dc.citation.spage114802
dc.identifier.wos000583325200007
dc.identifier.doi10.1016/j.poly.2020.114802
dc.citation.rankM22~
dc.description.otherThis is the peer-reviewed, authors’ version of the article: Keškić, T.; Jagličić, Z.; Pevec, A.; Čobeljić, B.; Radanović, D.; Gruden, M.; Turel, I.; Anđelković, K.; Brčeski, I.; Zlatar, M. Synthesis, X-Ray Structures and Magnetic Properties of Ni(II) Complexes of Heteroaromatic Hydrazone. Polyhedron 2020, 191, 114802. [https://doi.org/10.1016/j.poly.2020.114802]
dc.type.versionacceptedVersion
dc.identifier.scopus2-s2.0-85091795591


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