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Mapping the cooperativity pathways in spin crossover complexes

hal.structure.identifierSchool of Chemistry, University of Edinburgh
dc.contributor.authorREEVES, Matthew
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorTAILLEUR, Elodie
hal.structure.identifierCambridge Crystallographic Data Centre [CCSD]
dc.contributor.authorWOOD, Peter
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMARCHIVIE, Mathieu
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorCHASTANET, Guillaume
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorGUIONNEAU, Philippe
hal.structure.identifierSchool of Chemistry, University of Edinburgh
dc.contributor.authorPARSONS, Simon
dc.date.issued2020
dc.identifier.issn2041-6520
dc.description.abstractEnCrystal packing energy calculations are applied to the [Fe(PM-L) 2 (NCS) 2 ] family of spin crossover (SCO) complexes (PM-L ¼ 4-substituted derivatives of the N-(2-pyridylmethylene)-4-aminobiphenyl ligand) with the aim of relating quantitatively the cooperativity of observed SCO transitions to intermolecular interactions in the crystal structures. This approach reveals a linear variation of the transition abruptness with the sum of the magnitudes of the interaction energy changes within the first molecular coordination sphere in the crystal structure. Abrupt transitions are associated with the presence of significant stabilising and destabilising changes in intermolecular interaction energies. While the numerical trend established for the PM-L family does not directly extend to other classes of SCO complex in which the intermolecular interactions may be very different, a plot of transition abruptness against the range of interaction energy changes normalised by the largest change shows a clustering of complexes with similar transition abruptness. The changes in intermolecular interactions are conveniently visualised using energy difference frameworks, which illustrate the cooperativity pathways of an SCO transition.
dc.language.isoen
dc.publisherThe Royal Society of Chemistry
dc.title.enMapping the cooperativity pathways in spin crossover complexes
dc.typeArticle de revue
dc.identifier.doi10.1039/d0sc05819j
dc.subject.halChimie/Chimie de coordination
dc.subject.halChimie/Chimie théorique et/ou physique
bordeaux.journalChemical Science
bordeaux.page1007-1015
bordeaux.volume12
bordeaux.issue3
bordeaux.peerReviewedoui
hal.identifierhal-03126916
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-03126916v1
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