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Structural and theoretical insights into solvent effects in an iron(III) SCO complex

hal.structure.identifierFunctional Materials and Nanotechnology Centre of Excellence
dc.contributor.authorDÍAZ-TORRES, Raúl
hal.structure.identifierFunctional Materials and Nanotechnology Centre of Excellence
dc.contributor.authorBOONPRAB, Theerapoom
hal.structure.identifierDepartament de Química Inorgànica i Orgànica
dc.contributor.authorGÓMEZ-COCA, Silvia
hal.structure.identifierDepartament de Química Inorgànica i Orgànica
dc.contributor.authorRUIZ, Eliseo
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorCHASTANET, Guillaume
hal.structure.identifierFunctional Materials and Nanotechnology Centre of Excellence
dc.contributor.authorHARDING, Phimphaka
hal.structure.identifierFunctional Materials and Nanotechnology Centre of Excellence
dc.contributor.authorHARDING, David
dc.date.issued2022
dc.identifier.issn2052-1553
dc.description.abstractEnAlcohol effects in a series of iron(III) spin crossover complexes [Fe(qsal-Cl) 2 ]NO 3 •ROH (R = Me 1, Et 2, 1-Pr 3) are explored. Despite the solvents differing from each other by only one or two CH 2 groups, unique packing motifs are observed for each complex. While 1 crystallizes in triclinic P with two independent iron(III) centres, connecting them in a tight undulating 1D chain with a rectangular cross-section; 2 (monoclinic P2 1 /c) and 3 (monoclinic I2/a) crystallize with only one iron center. For 2, a linear 1D chain is observed with a square cross-section, while 3 exhibits a looser 1D chain formed by dimers. The 3D supramolecular networks are distinctive with 1 showing identical parallelogram shaped 2D sheets, whereas 2 and 3 show alternating 2D sheets with differing staggering between the layers (AB). These results are supported by Hirshfeld surface analysis. The magnetic studies show no significant SCO for 1 and 3. However, 2 shows an incomplete gradual spin transition (T 1/2 = 200 K). Moreover, upon partial ethanol desolvation, a 25 K hysteresis near room temperature (T 1/2 ↓ = 275 K, T 1/2 ↑ = 300 K) is observed. The packing observed in 2 is present in many other [Fe(qsal-X) 2 ] + complexes with hysteresis and abrupt SCO. DFT calculations using the r 2 SCAN functional quantify the differences for the 1 and 2 in the low-high spin energy and their cooperative effects. This study illustrates that even small changes in the solvent can dramatically influence the crystal packing and therefore the SCO properties.
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.title.enStructural and theoretical insights into solvent effects in an iron(III) SCO complex
dc.typeArticle de revue
dc.identifier.doi10.1039/D2QI01159J
dc.subject.halChimie/Chimie de coordination
dc.subject.halChimie/Cristallographie
bordeaux.journalInorganic Chemistry Frontiers
bordeaux.page5317-5326
bordeaux.volume9
bordeaux.issue20
bordeaux.peerReviewedoui
hal.identifierhal-03770609
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-03770609v1
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