Issue 45, 2022

Coarse-grained modelling to predict the packing of porous organic cages

Abstract

How molecules pack has vital ramifications for their applications as functional molecular materials. Small changes in a molecule's functionality can lead to large, non-intuitive, changes in their global solid-state packing, resulting in difficulty in targeted design. Predicting the crystal structure of organic molecules from only their molecular structure is a well-known problem plaguing crystal engineering. Although relevant to the properties of many organic molecules, the packing behaviour of modular porous materials, such as porous organic cages (POCs), greatly impacts the properties of the material. We present a novel way of predicting the solid-state phase behaviour of POCs by using a simplistic model containing the dominant degrees of freedom driving crystalline phase formation. We employ coarse-grained simulations to systematically study how chemical functionality of pseudo-octahedral cages can be used to manipulate the solid-state phase formation of POCs. Our results support those of experimentally reported structures, showing that for cages which pack via their windows forming a porous network, only one phase is formed, whereas when cages pack via their windows and arenes, the phase behaviour is more complex. While presenting a lower computational cost route for predicting molecular crystal packing, coarse-grained models also allow for the development of design rules which we start to formulate through our results.

Graphical abstract: Coarse-grained modelling to predict the packing of porous organic cages

Supplementary files

Article information

Article type
Edge Article
Submitted
11 Aug 2022
Accepted
11 Oct 2022
First published
25 Oct 2022
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2022,13, 13588-13599

Coarse-grained modelling to predict the packing of porous organic cages

E. H. Wolpert and K. E. Jelfs, Chem. Sci., 2022, 13, 13588 DOI: 10.1039/D2SC04511G

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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