Experimental Confirmation of a Predicted Porous Hydrogen-Bonded Organic Framework.

ABSTRACT: 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-dimensio

SUBMITTER: Shields CE 

PROVIDER: S-EPMC10952618 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature