Experimental Confirmation of a Predicted Porous Hydrogen-bonded Organic Framework

Cooper, andrew ORCID: 0000-0003-0201-1021, Little, Marc, Slater, anna ORCID: 0000-0002-1435-4331, Ward, john ORCID: 0000-0001-7186-6416, Shields, Caitlin ORCID: 0000-0001-6335-7507, Wang, Xue, Fellowes, Thomas, Day, Graeme, Chen, Linjiang and Clowes, Rob
(2023) Experimental Confirmation of a Predicted Porous Hydrogen-bonded Organic Framework. Angewandte Chemie International Edition, 62 (34). e202303167-.

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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 a priori 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<sup>-3</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<sup>2</sup>  g<sup>-1</sup> , as measured by nitrogen adsorption, making it one of the most porous HOFs reported to date.

Item Type: Article
Uncontrolled Keywords: Crystal Engineering, Crystal Structure Prediction, Hydrogen-Bonded Organic Frameworks, Porous Materials
Divisions: Faculty of Science and Engineering > School of Physical Sciences
Depositing User: Symplectic Admin
Date Deposited: 11 Apr 2023 10:23
Last Modified: 01 Sep 2023 06:07
DOI: 10.1002/anie.202303167
Related URLs:
URI: https://livrepository.liverpool.ac.uk/id/eprint/3169482