Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 27th March 2019 from 11:00 AM to 1:00 PM (GMT).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.

Issue 6, 2018
Previous Article Next Article

In silico design and assembly of cage molecules into porous molecular materials

Author affiliations


Porous materials based on organic cage molecules are an exciting alternative to porous framework materials. Their modular chemistry offers significant structure tunability while their solution processability facilitates their assembly in functional structures in either a crystalline or an amorphous phase. The family of imine cages have been the most widely studied, with several analogues synthesized and tested in applications such noble gas separation, water purification and sensing. The crystals reported so far based on the imine cages obtained by condensation of 1,3,5-triformylbenzene with several vicinal diamines (1,2-diamine) have rather small pore diameters. For example, the benchmark Covalent Cage 3 (CC3) crystal has a pore limiting diameter of 3.65 Å, and may experience diffusion limitations hindering its technological applications. The results reported so far suggest that larger cavities are generally not supported in the crystal phase, unless they are stabilized by solvent molecules. In this work, we employ a density functional theory-refined crystal structure prediction approach to perform screening of various CC3 analogues to identify cages that can support stable low density porous structures. Based on the analysis of the crystal energy landscapes, we present a number of synthetically accessible phases that support pore limiting diameters longer than 10 Å.

Graphical abstract: In silico design and assembly of cage molecules into porous molecular materials

Back to tab navigation

Supplementary files

Publication details

The article was received on 22 Aug 2018, accepted on 26 Sep 2018 and first published on 26 Sep 2018

Article type: Paper
DOI: 10.1039/C8ME00055G
Citation: Mol. Syst. Des. Eng., 2018,3, 942-950

  •   Request permissions

    In silico design and assembly of cage molecules into porous molecular materials

    M. Bernabei, R. Pérez-Soto, I. Gómez García and M. Haranczyk, Mol. Syst. Des. Eng., 2018, 3, 942
    DOI: 10.1039/C8ME00055G

Search articles by author