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 e

SUBMITTER: Wolpert EH 

PROVIDER: S-EPMC9683088 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature