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Out-of-equilibrium charge density distribution of spin crossover complexes from steady-state photocrystallographic measurements: experimental methodology and results

hal.structure.identifierCristallographie, Résonance Magnétique et Modélisations [CRM2]
dc.contributor.authorPILLET, Sébastien
hal.structure.identifierInstitut Laue-Langevin [ILL]
hal.structure.identifierCristallographie, Résonance Magnétique et Modélisations [CRM2]
dc.contributor.authorLEGRAND, Vincent
hal.structure.identifierACCE (Association Cristallographie Conditions Extreme) Research
dc.contributor.authorWEBER, Hans-Peter
hal.structure.identifierCristallographie, Résonance Magnétique et Modélisations [CRM2]
dc.contributor.authorSOUHASSOU, Mohammed
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorLÉTARD, Jean-François
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorGUIONNEAU, Philippe
hal.structure.identifierCristallographie, Résonance Magnétique et Modélisations [CRM2]
dc.contributor.authorLECOMTE, Claude
dc.date.issued2008
dc.identifier.issn2194-4946
dc.description.abstractEnThe electron density distribution of a light-induced molecular excited state, i.e. the high spin metastable state of [Fe(phen)2(NCS)2], was determined from steady-state photocrystallographic measurements. We defined the experimental conditions under which the accuracy of the measured diffraction data is compatible with an electron density analysis. These include: (i) a large structural and electronic contrast between high spin (HS) and low spin (LS) states, (ii) an efficient photoconversion under light irradiation and (iii) slow relaxation of the HS metastable state. Multipolar modeling of the electron density yielded a deformation density and 3d-orbital populations for Fe(II) characteristic of a high spin (t2g4eg2) electron configuration and support the assumption of significant σ-donation and π-backbonding of the Fe—N interactions. The electron density distribution in the intermolecular regions confirms anisotropic intermolecular interactions with possibly a layer topology parallel to the orthorhombic (ab) plane, related to the system cooperativity.
dc.language.isoen
dc.publisherDe Gruyter
dc.rights.urihttp://creativecommons.org/licenses/by/
dc.subject.enPhotocrystallography
dc.subject.enMolecular magnetic material
dc.subject.enElectron density
dc.subject.enSpin crossover
dc.title.enOut-of-equilibrium charge density distribution of spin crossover complexes from steady-state photocrystallographic measurements: experimental methodology and results
dc.typeArticle de revue
dc.identifier.doi10.1524/zkri.2008.0023
dc.subject.halPhysique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
dc.subject.halSciences de l'ingénieur [physics]/Matériaux
bordeaux.journalZeitschrift für Kristallographie - Crystalline Materials
bordeaux.page235-249
bordeaux.volume223
bordeaux.issue4-5
bordeaux.peerReviewedoui
hal.identifierhal-01007170
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01007170v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Zeitschrift%20f%C3%BCr%20Kristallographie%20-%20Crystalline%20Materials&rft.date=2008&rft.volume=223&rft.issue=4-5&rft.spage=235-249&rft.epage=235-249&rft.eissn=2194-4946&rft.issn=2194-4946&rft.au=PILLET,%20S%C3%A9bastien&LEGRAND,%20Vincent&WEBER,%20Hans-Peter&SOUHASSOU,%20Mohammed&L%C3%89TARD,%20Jean-Fran%C3%A7ois&rft.genre=article


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