Dataset Information

The First Use of a ReX5 Synthon to Modulate FeIII Spin Crossover via Supramolecular Halogen???Halogen Interactions.

ABSTRACT: We have added the {ReIV X5 }- (X=Br, Cl) synthon to a pocket-based ligand to provide supramolecular design using halogen???halogen interactions within an FeIII system that has the potential to undergo spin crossover (SCO). By removing the solvent from the crystal lattice, we "switch on" halogen???halogen interactions between neighboring molecules, providing a supramolecular cooperative pathway for SCO. Furthermore, changes to the halogen-based interaction allow us to modify the temperature and nature of the SCO event.

SUBMITTER: Busch R

PROVIDER: S-EPMC7540276 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature

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The First Use of a ReX5 Synthon to Modulate FeIII Spin Crossover via Supramolecular Halogen⋅⋅⋅Halogen Interactions.

Busch Rebecca R Carter Anthony B AB Konidaris Konstantis F KF Kühne Irina A IA González Ricardo R Anson Christopher E CE Powell Annie K AK

Chemistry (Weinheim an der Bergstrasse, Germany) 20200813 51

We have added the {ReIV X5 }- (X=Br, Cl) synthon to a pocket-based ligand to provide supramolecular design using halogen⋅⋅⋅halogen interactions within an FeIII system that has the potential to undergo spin crossover (SCO). By removing the solvent from the crystal lattice, we "switch on" halogen⋅⋅⋅halogen interactions between neighboring molecules, providing a supramolecular cooperative pathway for SCO. Furthermore, changes to the halogen-based interact ...[more]

PMID: 32267564

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Project description:Studies on molecular co-crystal type materials are important in the design and preparation of easy-to-absorb drugs, non-centrosymmetric, and chiral crystals for optical performance, liquid crystals, or plastic phases. From a fundamental point of view, such studies also provide useful information on various supramolecular synthons and molecular ordering, including metric parameters, molecular matching, energetical hierarchy, and combinatorial potential, appealing to the rational design of functional materials through structure-properties-application schemes. Co-crystal salts involving anionic d-metallate coordination complexes are moderately explored (compared to the generality of co-crystals), and in this context, we present a new series of isomorphous co-crystalline salts (PPh4)3[M(CN)6](H3PG)2·2MeCN (M = Cr, 1; Fe, 2; Co 3; H3PG = phloroglucinol, 1,3,5-trihydroxobenzene). In this study, 1-3 were characterized experimentally using SC XRD, Hirshfeld analysis, ESI-MS spectrometry, vibrational IR and Raman, 57Fe Mössbauer, electronic absorption UV-Vis-NIR, and photoluminescence spectroscopies, and theoretically with density functional theory calculations. The two-dimensional square grid-like hydrogen-bond {[M(CN)6]3-;(H3PG)2}∞ network features original {[M(CN)6]3-;(H3PG)4} supramolecular cis-bis(chelate) motifs involving: (i) two double cyclic hydrogen bond synthons M(-CN⋅⋅⋅HO-)2Ar, {[M(CN)6]3-;H2PGH}, between cis-oriented cyanido ligands of [M(CN)6]3- and resorcinol-like face of H3PG, and (ii) two single hydrogen bonds M-CN⋅⋅⋅HO-Ar, {[M(CN)6]3-;HPGH2}, involving the remaining two cyanide ligands. The occurrence of the above tectonic motif is discussed with regard to the relevant data existing in the CCDC database, including the multisite H-bond binding of [M(CN)6]3- by organic species, mononuclear coordination complexes, and polynuclear complexes. The physicochemical and computational characterization discloses notable spectral modifications under the regime of an extended hydrogen bond network.

Dataset Information

The First Use of a ReX5 Synthon to Modulate FeIII Spin Crossover via Supramolecular Halogen???Halogen Interactions.

Publications

The First Use of a ReX<sub>5</sub> Synthon to Modulate Fe<sup>III</sup> Spin Crossover via Supramolecular Halogen⋅⋅⋅Halogen Interactions.

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