Computationally-Guided Synthetic Control over Pore Size in Isostructural Porous Organic Cages


Slater, Anna G ORCID: 0000-0002-1435-4331, Reiss, Paul S, Pulido, Angeles, Little, Marc A, Holden, Daniel L, Chen, Linjiang, Chong, Samantha Y ORCID: 0000-0002-3095-875X, Alston, Ben M ORCID: 0000-0001-8255-7950, Clowes, Rob ORCID: 0009-0002-4686-2119, Haranczyk, Maciej et al (show 4 more authors) (2017) Computationally-Guided Synthetic Control over Pore Size in Isostructural Porous Organic Cages ACS CENTRAL SCIENCE, 3 (7). pp. 734-742. ISSN 2374-7943, 2374-7951

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Abstract

The physical properties of 3-D porous solids are defined by their molecular geometry. Hence, precise control of pore size, pore shape, and pore connectivity are needed to tailor them for specific applications. However, for porous molecular crystals, the modification of pore size by adding pore-blocking groups can also affect crystal packing in an unpredictable way. This precludes strategies adopted for isoreticular metal-organic frameworks, where addition of a small group, such as a methyl group, does not affect the basic framework topology. Here, we narrow the pore size of a cage molecule, CC3, in a systematic way by introducing methyl groups into the cage windows. Computational crystal structure prediction was used to anticipate the packing preferences of two homochiral methylated cages, CC14-R and CC15-R, and to assess the structure-energy landscape of a CC15-R/CC3-S cocrystal, designed such that both component cages could be directed to pack with a 3-D, interconnected pore structure. The experimental gas sorption properties of these three cage systems agree well with physical properties predicted by computational energy-structure-function maps.

Item Type: Article
Uncontrolled Keywords: 3402 Inorganic Chemistry, 34 Chemical Sciences
Depositing User: Symplectic Admin
Date Deposited: 03 Jul 2017 13:31
Last Modified: 16 Jun 2026 03:59
DOI: 10.1021/acscentsci.7b00145
Open Access URL: http://pubs.acs.org/doi/abs/10.1021/acscentsci.7b0...
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URI: https://livrepository.liverpool.ac.uk/id/eprint/3008304
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