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Dynamic and transformable Cu₁₂ cluster-based C-H···π-stacked porous supramolecular frameworks.

ABSTRACT: The assembly of cluster-based π-stacked porous supramolecular frameworks presents daunting challenges, including the design of suitable cluster building units, control of the sufficient C-H···π interactions, trade-off between structural dynamics and stability as well as understanding the resulting collective properties. Herein, we report a cluster-based C-H···π interaction-stacked porous supramolecular framework, namely, Cu12a-π, consisting of Cu₁₂ nanocluster as a 6-connected node, which is further propagated to a dynamic porous supramolecular frameworks via dense intralayer C-H···π interactions, yielding permanent porosity. In addition, Cu12a-π can be transformed into cluster-based nonporous adaptive crystals (Cu12b-NACs) via ligand-exchange following a dissociation-reassembly mechanism. Moreover, Cu12a-π can efficiently remove 97.2% of iodine from saturated iodine aqueous solutions with a high uptake capacity of 2.96 g·g^-1. These prospective results positioned at cluster-based porous supramolecular framework and enlighten follow-up researchers to design and synthesize such materials with better performance.

SUBMITTER: Zhang C

PROVIDER: S-EPMC10570389 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature

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Dynamic and transformable Cu<sub>12</sub> cluster-based C-H···π-stacked porous supramolecular frameworks.

Zhang Chengkai C Wang Zhi Z Si Wei-Dan WD Chu Hongxu H Zhou Lan L Li Tong T Huang Xian-Qiang XQ Gao Zhi-Yong ZY Azam Mohammad M Tung Chen-Ho CH Cui Ping P Sun Di D

Nature communications 20231012 1

The assembly of cluster-based π-stacked porous supramolecular frameworks presents daunting challenges, including the design of suitable cluster building units, control of the sufficient C-H···π interactions, trade-off between structural dynamics and stability as well as understanding the resulting collective properties. Herein, we report a cluster-based C-H···π interaction-stacked porous supramolecular framework, namely, Cu12a-π, consisting of Cu<sub>12</sub> nanocluster as a 6-connected node, w ...[more]

PMID: 37828068

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Project description:The cis- and trans-isomers of 6-(3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid (cis-A and trans-A) were obtained by the reaction of 3,4-dichloro-N'-hydroxybenzimidamide and cis-1,2,3,6-tetrahydrophthalic anhydride. Cocrystals of cis-A with appropriate solvents (cis-A‧½(1,2-DCE), cis-A‧½(1,2-DBE), and cis-A‧½C6H14) were grown from 1,2-dichloroethane (1,2-DCE), 1,2-dibromoethane (1,2-DBE), and a n-hexane/CHCl3 mixture and then characterized by X-ray crystallography. In their structures, cis-A is self-assembled to give a hybrid 2D supramolecular organic framework (SOF) formed by the cooperative action of O-H⋯O hydrogen bonding, Cl⋯O halogen bonding, and π⋯π stacking. The self-assembled cis-A divides the space between the 2D SOF layers into infinite hollow tunnels incorporating solvent molecules. The energy contribution of each noncovalent interaction to the occurrence of the 2D SOF was verified by several theoretical approaches, including MEP and combined QTAIM and NCIplot analyses. The consideration of the theoretical data proved that hydrogen bonding (approx. -15.2 kcal/mol) is the most important interaction, followed by π⋯π stacking (approx. -11.1 kcal/mol); meanwhile, the contribution of halogen bonding (approx. -3.6 kcal/mol) is the smallest among these interactions. The structure of the isomeric compound trans-A does not exhibit a 2D SOF architecture. It is assembled by the combined action of hydrogen bonding and π⋯π stacking, without the involvement of halogen bonds. A comparison of the cis-A structures with that of trans-A indicated that halogen bonding, although it has the lowest energy in cis-A-based cocrystals, plays a significant role in the crystal design of the hybrid 2D SOF. The majority of the reported porous halogen-bonded organic frameworks were assembled via iodine and bromine-based contacts, while chlorine-based systems-which, in our case, are structure-directing-were unknown before this study.

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Dynamic and transformable Cu₁₂ cluster-based C-H···π-stacked porous supramolecular frameworks.

Publications

Dynamic and transformable Cu<sub>12</sub> cluster-based C-H···π-stacked porous supramolecular frameworks.

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Dynamic and transformable Cu12 cluster-based C-H···π-stacked porous supramolecular frameworks.

Publications

Dynamic and transformable Cu<sub>12</sub> cluster-based C-H···π-stacked porous supramolecular frameworks.

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OmicsDI is part of the ELIXIR infrastructure

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Dynamic and transformable Cu₁₂ cluster-based C-H···π-stacked porous supramolecular frameworks.