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• W2887773669 abstract "Abstract A new low‐density pillar[6]arene‐based SOF (P6‐SOF‐2) with unusual topology of 3D uninodal 6‐connected pcu alpha‐Po primitive cubic topology for P6 was successfully constructed. In P6‐SOF‐2, each P6 ring adopts unprecedented C 2 symmetric chair‐like conformation. More importantly, P6‐SOF‐2 owned 3D interconnected channels and large void volume, which would facilitate gas molecule transportation and adsorption. Binding sites, binding energies and interactions of C 2 H 2 , CO 2 and C 2 H 4 were investigated via SCC‐DFTB calculations. These gases preferred to trap in unguiculate intrinsic cavity of P6, like a molecular trap. Governed by size‐exclusive effect and van der Waals interactions, the order of the binding of the adsorbed gases by P6‐SOF‐2 is CO 2 >C 2 H 2 >C 2 H 4 , which facilitates the possible selective adsorption properties. Our study opens new perspectives in the development of SOFs." @default.
• W2887773669 created "2018-08-22" @default.
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• W2887773669 date "2018-08-10" @default.
• W2887773669 modified "2023-10-09" @default.
• W2887773669 title "Pillar[6]arene-based Molecular Trap with Unusual Conformation and Topology" @default.
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• W2887773669 doi "https://doi.org/10.1002/ijch.201800057" @default.
• W2887773669 hasPublicationYear "2018" @default.
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