Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/197613
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dc.contributor.authorDíaz Torres, Raúl-
dc.contributor.authorBoonprab, Theerapoom-
dc.contributor.authorGómez Coca, Silvia-
dc.contributor.authorRuiz Sabín, Eliseo-
dc.contributor.authorChastanet, Guillaume-
dc.contributor.authorHarding, Phimphaka-
dc.contributor.authorHarding, David J.-
dc.date.accessioned2023-05-05T16:54:16Z-
dc.date.available2023-09-01T05:10:30Z-
dc.date.issued2022-09-01-
dc.identifier.issn2052-1553-
dc.identifier.urihttp://hdl.handle.net/2445/197613-
dc.description.abstractAlcohol effects in a series of iron(III) spin crossover complexes [Fe(qsal-Cl)2]NO3·ROH (R = Me 1, Et 2, 1-Pr 3) are explored. Despite the solvents differing from each other by only one or two CH2 groups, unique packing motifs are observed for each complex. While 1 crystallizes in triclinic P[1 with combining macron] with two independent iron(III) centres, connecting them in a tight undulating 1D chain with a rectangular cross-section, 2 (monoclinic P21/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 (T1/2 = 200 K). Moreover, upon partial ethanol desolvation, a 25 K hysteresis near room temperature (T1/2↓ = 275 K, T1/2↑ = 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 r2SCAN functional quantify the differences for 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.format.extent10 p.-
dc.format.mimetypeapplication/pdf-
dc.language.isoeng-
dc.publisherRoyal Society of Chemistry-
dc.relation.isformatofVersió postprint del document publicat a: https://doi.org/10.1039/D2QI01159J-
dc.relation.ispartofInorganic Chemistry Frontiers, 2022, vol. 9, num. 20, p. 5317-5326-
dc.relation.urihttps://doi.org/10.1039/D2QI01159J-
dc.rights(c) Royal Society of Chemistry, 2022-
dc.sourceArticles publicats en revistes (Química Inorgànica i Orgànica)-
dc.subject.classificationTeoria del funcional de densitat-
dc.subject.classificationFerro-
dc.subject.classificationDissolvents-
dc.subject.otherDensity functionals-
dc.subject.otherIron-
dc.subject.otherSolvents-
dc.titleStructural and theoretical insights into solvent effects in an iron(iii) SCO complex-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/acceptedVersion-
dc.identifier.idgrec730513-
dc.date.updated2023-05-05T16:54:16Z-
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess-
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

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