Mapping the cooperativity pathways in spin crossover complexes
hal.structure.identifier | School of Chemistry, University of Edinburgh | |
dc.contributor.author | REEVES, Matthew | |
hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
dc.contributor.author | TAILLEUR, Elodie | |
hal.structure.identifier | Cambridge Crystallographic Data Centre [CCSD] | |
dc.contributor.author | WOOD, Peter | |
hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
dc.contributor.author | MARCHIVIE, Mathieu | |
hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
dc.contributor.author | CHASTANET, Guillaume | |
hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
dc.contributor.author | GUIONNEAU, Philippe | |
hal.structure.identifier | School of Chemistry, University of Edinburgh | |
dc.contributor.author | PARSONS, Simon | |
dc.date.issued | 2020 | |
dc.identifier.issn | 2041-6520 | |
dc.description.abstractEn | Crystal 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.iso | en | |
dc.publisher | The Royal Society of Chemistry | |
dc.title.en | Mapping the cooperativity pathways in spin crossover complexes | |
dc.type | Article de revue | |
dc.identifier.doi | 10.1039/d0sc05819j | |
dc.subject.hal | Chimie/Chimie de coordination | |
dc.subject.hal | Chimie/Chimie théorique et/ou physique | |
bordeaux.journal | Chemical Science | |
bordeaux.page | 1007-1015 | |
bordeaux.volume | 12 | |
bordeaux.issue | 3 | |
bordeaux.peerReviewed | oui | |
hal.identifier | hal-03126916 | |
hal.version | 1 | |
hal.popular | non | |
hal.audience | Internationale | |
hal.origin.link | https://hal.archives-ouvertes.fr//hal-03126916v1 | |
bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Chemical%20Science&rft.date=2020&rft.volume=12&rft.issue=3&rft.spage=1007-1015&rft.epage=1007-1015&rft.eissn=2041-6520&rft.issn=2041-6520&rft.au=REEVES,%20Matthew&TAILLEUR,%20Elodie&WOOD,%20Peter&MARCHIVIE,%20Mathieu&CHASTANET,%20Guillaume&rft.genre=article |
Files in this item
Files | Size | Format | View |
---|---|---|---|
There are no files associated with this item. |