Experimental Confirmation of a Predicted Porous Hydrogen‐Bonded Organic Framework

Caitlin E. Shields, Xue Wang, Thomas Fellowes, Rob Clowes, Linjiang Chen, Graeme M. Day, Anna G. Slater*, John W. Ward, Marc A. Little*, Andrew I. Cooper*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

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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−3 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 m2 g−1, as measured by nitrogen adsorption, making it one of the most porous HOFs reported to date.
Original languageEnglish
Article numbere202303167
JournalAngewandte Chemie
Early online date6 Apr 2023
Publication statusE-pub ahead of print - 6 Apr 2023


  • Forschungsartikel
  • Crystal Engineering
  • Crystal Structure Prediction
  • Hydrogen-Bonded Organic Frameworks
  • Porous Materials


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