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Intermolecular interaction energies and magnetic properties of spin-isolated multinuclear CuII complexes

dc.contributor.authorTorres J.F.
dc.contributor.authorBello-Vieda N.J.
dc.contributor.authorMacI as M.A.
dc.contributor.authorRabelo R.
dc.contributor.authorLloret F.
dc.contributor.authorMunoz-Castro A.
dc.contributor.authorHurtado J.J.
dc.date.accessioned2020-09-02T22:29:19Z
dc.date.available2020-09-02T22:29:19Z
dc.date.issued2020
dc.identifier10.1107/S2052520620001225
dc.identifier.citation76, , 166-176
dc.identifier.issn20525192
dc.identifier.urihttps://hdl.handle.net/20.500.12728/6410
dc.descriptionDinuclear CuII complexes with 3,5-dinitrobenzoates and 2,2'-bipyridine (2) or 1,10-phenanthroline (3) were synthesized and characterized. A complete energy framework analysis using the HF/3-21G energy model was performed which found that dispersion forces and C - H⋯O interactions are responsible for the crystal structure features. The magnetic properties of the complexes show a weak magnetic exchange between spins, resulting in low exchange constants of -2.72(1)cm-1 and -1.10(1)cm-1 for complexes (2) and (3), respectively. This results from the low overlap between magnetic orbitals induced by 3,5-dinitrobenzoate bridges and the arrangement of the magnetic orbitals. Consequently, the dinuclear complexes (2) and (3) behave as spin-isolated multinuclear CuII species in contrast to the trinuclear complex with similar ligands. © 2020 International Union of Crystallography.
dc.language.isoen
dc.publisherInternational Union of Crystallography
dc.subject2,2'-bipyridine and 1,10-phenanthroline ligands
dc.subject3,5-dinitrobenzoate ligand
dc.subjectmultinuclear CuII complexes
dc.subjectspin-isolated behavior
dc.subjectCrystal structure
dc.subjectMagnetic properties
dc.subjectMagnetism
dc.subjectSynthesis (chemical)
dc.subject1 ,10-phenanthroline
dc.subjectDinuclear complex
dc.subjectExchange constants
dc.subjectIntermolecular interaction energies
dc.subjectMagnetic exchange
dc.subjectMagnetic orbitals
dc.subjectStructure features
dc.subjectTrinuclear complex
dc.subjectCopper compounds
dc.titleIntermolecular interaction energies and magnetic properties of spin-isolated multinuclear CuII complexes
dc.typeArticle


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