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Impact of spin state transition on vibrations of [Fe–(PM-BiA) 2(NCS)2] and [Fe –(PM-PEA)2(NCS)2 ] spin crossover compounds: experimental and theoretical far IR and Raman study

hal.structure.identifierLaboratoire Ondes et Matière d'Aquitaine [LOMA]
dc.contributor.authorOULD-HAMOUDA, Amine
hal.structure.identifierLaboratoire Ondes et Matière d'Aquitaine [LOMA]
dc.contributor.authorVIQUERAT, Benjamin
hal.structure.identifierLaboratoire Ondes et Matière d'Aquitaine [LOMA]
dc.contributor.authorDEGERT, Jérôme
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorLÉTARD, Jean
hal.structure.identifierInstitut des Sciences Moléculaires [ISM]
dc.contributor.authorGUILLAUME, François
hal.structure.identifierLaboratoire Ondes et Matière d'Aquitaine [LOMA]
dc.contributor.authorFREYSZ, Eric
dc.date.created2017-08-14
dc.date.issued2018-01-31
dc.identifier.issn1434-1948
dc.description.abstractEnFar IR and Raman spectroscopy of [Fe–(PM-BiA)2 (NCS)2] and [Fe –(PM-PEA)2 (NCS)2] are performed to record the vibration modes of these complexes and their evolutions during spin state transition. THz spectroscopy is used to measure the far IR absorption of these compounds down to 20 cm-1. Using density functional theory calculations we are able to retrieve and to visualize these vibrations in both high spin and low spin states. In both compounds, Raman spectra recorded in the 800 cm-1 2250 cm-1 wavenumber range are well accounted for by our computations. For far IR vibration modes, most of the experimental absorption peaks above 100 cm-1 are well reproduced. However, below 100 cm-1 , marked differences are recorded. For [Fe–(PM-BiA)2 (NCS)2] we demonstrate that the interactions with surrounding molecules impacts non-negligibly the computed far IR spectra and can partly correct for this difference.
dc.language.isoen
dc.publisherWiley-VCH Verlag
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/
dc.subject.enDensity Functional Calculations
dc.subject.enDensity Functional Theory
dc.subject.enCoordination Chemistry
dc.subject.enSpin-Crossover
dc.subject.enRaman spectroscopy
dc.subject.enTerahertz spectroscopy
dc.title.enImpact of spin state transition on vibrations of [Fe–(PM-BiA) 2(NCS)2] and [Fe –(PM-PEA)2(NCS)2 ] spin crossover compounds: experimental and theoretical far IR and Raman study
dc.typeArticle de revue
dc.identifier.doi10.1002/ejic.201700979
dc.subject.halChimie/Matériaux
dc.subject.halPhysique [physics]/Matière Condensée [cond-mat]
dc.subject.halChimie/Chimie de coordination
bordeaux.journalEuropean Journal of Inorganic Chemistry
bordeaux.page385-393
bordeaux.volume2018
bordeaux.issue3-4
bordeaux.peerReviewedoui
hal.identifierhal-01690481
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01690481v1
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