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Ab initio molecular and solid state studies of the FeII spin cross-over system [Fe(btz)2(NCS)2] (btz = 2,2'-bis-4,5-dihydrothiazine)

hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorKABALAN, Lara
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
hal.structure.identifierLaboratoire de Chimie Physique des Matériaux [LCPM]
dc.contributor.authorZAKHOUR, Mirvat
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorLÉTARD, Jean-François
dc.date.created2007-10-12
dc.date.issued2008
dc.identifier.issn0932-0776
dc.description.abstractEnAb initio computations within the density functional theory are reported for the spin cross-over complex [Fe(btz)2(NCS)2] (btz = 2.2-bis-4.5-dihydrothiazine), where 3d6 FeII is characterized by high-spin (HS t2g4, eg 2) and low-spin (LS t2g6, eg0) states. Results of infrared and Raman spectra for the isolated molecule are complemented for the crystalline solid with a full account of the electronic band structure properties: the density of states assessing the crystal field effects and the chemical bonding, assigning a specific role to the Fe–N interactions within the coordination sphere of FeII.
dc.language.isoen
dc.publisherVerlag der Zeitschrift Fuer Naturforschung
dc.subject.enDensity Functional Theory
dc.subject.enSpin cross-over (SCO)
dc.title.enAb initio molecular and solid state studies of the FeII spin cross-over system [Fe(btz)2(NCS)2] (btz = 2,2'-bis-4,5-dihydrothiazine)
dc.typeArticle de revue
dc.identifier.doi10.1515/znb-2008-0207
dc.subject.halChimie/Chimie de coordination
dc.subject.halChimie/Chimie théorique et/ou physique
dc.identifier.arxiv0710.2439
bordeaux.journalZeitschrift fur Naturforschung B
bordeaux.page154-160
bordeaux.volume63
bordeaux.issue2
bordeaux.peerReviewedoui
hal.identifierhal-00185652
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00185652v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Zeitschrift%20fur%20Naturforschung%20B&rft.date=2008&rft.volume=63&rft.issue=2&rft.spage=154-160&rft.epage=154-160&rft.eissn=0932-0776&rft.issn=0932-0776&rft.au=KABALAN,%20Lara&MATAR,%20Samir%20F.&ZAKHOUR,%20Mirvat&L%C3%89TARD,%20Jean-Fran%C3%A7ois&rft.genre=article


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