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Supramolecular Tuning of Spin Crossover Properties in Isostructural Cocrystal Solvates

Birchall, L. T., Raja, Amber T., Jackson, L., Shepherd, Helena J. (2023) Supramolecular Tuning of Spin Crossover Properties in Isostructural Cocrystal Solvates. Crystal Growth & Design, 23 (3). pp. 1768-1774. ISSN 1528-7505. (doi:10.1021/acs.cgd.2c01282) (KAR id:100294)

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In order to improve strategies for the design of spin-crossover materials, it is necessary to develop and understand structure–property relationships, and this is best achieved by obtaining isostructural materials. In this work we synthesized a series of four isostructural cocrystal solvates using the [Fe­(3-bpp)2]­[A]2 complex and the 2,2-dipyridyl disulfide coformer in methanol and ethanol (A = BF4 – or PF6 –). The spin-crossover properties of the materials were determined by variable temperature single-crystal X-ray diffraction. They show the same SCO behavior but with shifted spin-crossover temperatures, which has been related to the hydrogen bond basicity, pK BHX of the anions, and solvents present. This relationship between hydrogen bond basicity and the spin-crossover transition temperature offers a design strategy for the supramolecular tuning of spin-crossover properties in specific isostructural materials.

Item Type: Article
DOI/Identification number: 10.1021/acs.cgd.2c01282
Subjects: Q Science > QD Chemistry
Divisions: Divisions > Division of Natural Sciences > Chemistry and Forensics
Funders: Leverhulme Trust (
SWORD Depositor: JISC Publications Router
Depositing User: JISC Publications Router
Date Deposited: 24 Mar 2023 16:36 UTC
Last Modified: 27 Mar 2023 10:54 UTC
Resource URI: (The current URI for this page, for reference purposes)
Birchall, L. T.:
Shepherd, Helena J.:
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