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Spin crossover in a 3,5-bis(2-pyridyl)-1,2,4-triazolate-bridged dinuclear iron(II) complex [{Fe(NCBH3)(py)}2-(µ-L1)2] -- powder versus single crystal study

hal.structure.identifierSchool of Chemistry
dc.contributor.authorSCHNEIDER CASPAR, J.
hal.structure.identifierSchool of Physics
dc.contributor.authorCASHION JOHN, D.
hal.structure.identifierSchool of Chemistry
dc.contributor.authorCHILTON NICHOLAS, F.
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorETRILLARD, Céline
hal.structure.identifierDepartment of Chemistry [Bath]
dc.contributor.authorFUENTEALBA, Mauricio
hal.structure.identifierDepartment of Chemistry
dc.contributor.authorHOWARD, Judith A. K.
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorLÉTARD, Jean-François
hal.structure.identifierDepartment of Chemistry
dc.contributor.authorMILSMANN, Carsten
hal.structure.identifierSchool of Chemistry
dc.contributor.authorMOUBARAKI, Boujemaa
hal.structure.identifierDepartment of Chemistry [Bath]
dc.contributor.authorSPARKES, Hazel A.
hal.structure.identifierSchool of Chemistry
dc.contributor.authorBATTEN, Stuart R.
hal.structure.identifierSchool of Chemistry
dc.contributor.authorMURRAY, Keith S.
dc.date.issued2013
dc.identifier.issn1434-1948
dc.description.abstractEnThe structural characteristics and physical properties of the 3,5-bis(2-pyridyl)-1,2,4-triazolate (L1) bridged dinuclear iron(II) spin-crossover complex [{Fe(NCBH3)(py)}2(μ-L1)2] (1) in both powder (1p) and single crystal (1c) forms have been investigated. Both forms of [{Fe(NCBH3)(py)}2(μ-L1)2] display a thermally induced spin transition; however, the transitions have different T1/2 values and different degrees of spin conversion. Both forms display the photomagnetic light-induced excited spin-state trapping (LIESST) effect as well as reverse LIESST and have been compared by Raman spectral and powder X-ray diffraction methods, which indicate that they are polymorphs. The single crystal form 1c shows a "half" spin transition and has been further characterised at temperatures above and below the spin transition by low temperature crystallographic methods including single crystal LIESST experiments (at 40 K) and by Mössbauer spectroscopy; thus, the nature of the [HS-LS] form and the different spin isomers were revealed. To complement the experimental results, compound 1 and several other related FeII dinuclear spin-crossover compounds have been evaluated by quantum-chemical DFT calculations. Additionally, the susceptibilities for the powder form 1p, which displays a complete two-step spin-crossover, were also fitted to a phenomenological model for dinuclear spin-crossover complexes.
dc.language.isoen
dc.publisherWiley-VCH Verlag
dc.subject.enN ligands
dc.subject.enDensity functional calculations
dc.subject.enLIESST
dc.subject.enSpin crossover
dc.subject.enPolymorphism
dc.subject.enIron
dc.title.enSpin crossover in a 3,5-bis(2-pyridyl)-1,2,4-triazolate-bridged dinuclear iron(II) complex [{Fe(NCBH3)(py)}2-(µ-L1)2] -- powder versus single crystal study
dc.typeArticle de revue
dc.identifier.doi10.1002/ejic.201201075
dc.subject.halChimie/Matériaux
bordeaux.journalEuropean Journal of Inorganic Chemistry
bordeaux.page850-864
bordeaux.issue5-6
bordeaux.peerReviewedoui
hal.identifierhal-00794755
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00794755v1
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