Experimental Confirmation of a Predicted Porous Hydrogen‐Bonded Organic Framework

Shields, Caitlin E ORCID: 0000-0001-6335-7507, Wang, Xue, Fellowes, Thomas ORCID: 0000-0002-6389-6049, Clowes, Rob, Chen, Linjiang ORCID: 0000-0002-0382-5863, Day, Graeme M ORCID: 0000-0001-8396-2771, Slater, Anna G ORCID: 0000-0002-1435-4331, Ward, John W ORCID: 0000-0001-7186-6416, Little, Marc A ORCID: 0000-0002-1994-0591 and Cooper, Andrew I ORCID: 0000-0003-0201-1021
(2023) Experimental Confirmation of a Predicted Porous Hydrogen‐Bonded Organic Framework. Angewandte Chemie, 135 (34).

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<jats:title>Abstract</jats:title><jats:p>Hydrogen‐bonded organic frameworks (HOFs) with low densities and high porosities are rare and challenging to design because most molecules have a strong energetic preference for close packing. Crystal structure prediction (CSP) can rank the crystal packings available to an organic molecule based on their relative lattice energies. This has become a powerful tool for the <jats:italic>a priori</jats:italic> design of porous molecular crystals. Previously, we combined CSP with structure‐property predictions to generate energy‐structure‐function (ESF) maps for a series of triptycene‐based molecules with quinoxaline groups. From these ESF maps, triptycene trisquinoxalinedione (TH5) was predicted to form a previously unknown low‐energy HOF (TH5‐A) with a remarkably low density of 0.374 g cm<jats:sup>−3</jats:sup> and three‐dimensional (3D) pores. Here, we demonstrate the reliability of those ESF maps by discovering this TH5‐A polymorph experimentally. This material has a high accessible surface area of 3,284 m<jats:sup>2</jats:sup> g<jats:sup>−1</jats:sup>, as measured by nitrogen adsorption, making it one of the most porous HOFs reported to date.</jats:p>

Item Type: Article
Uncontrolled Keywords: 7 Affordable and Clean Energy
Divisions: Faculty of Science and Engineering > School of Physical Sciences
Depositing User: Symplectic Admin
Date Deposited: 29 Sep 2023 15:31
Last Modified: 15 Mar 2024 07:04
DOI: 10.1002/ange.202303167
Open Access URL: https://doi.org/10.1002/ange.202303167
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URI: https://livrepository.liverpool.ac.uk/id/eprint/3173235