Predicted crystal energy landscapes of porous organic cages

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Pyzer-Knapp, EO, Thompson, HPG, Schiffmann, Florian ORCID: 0000-0002-1355-8084, Jelfs, KE, Chong, SY, Little, MA, Cooper, AI and Day, GM (2014) Predicted crystal energy landscapes of porous organic cages. Chemical Science, 5 (6). 2235 - 2245. ISSN 2041-6520


In principle, the development of computational methods for structure and property prediction offers the potential for the in silico design of functional materials. Here, we evaluate the crystal energy landscapes of a series of porous organic cages, for which small changes in chemical structure lead to completely different crystal packing arrangements and, hence, porosity. The differences in crystal packing are not intuitively obvious from the molecular structure, and hence qualitative approaches to crystal engineering have limited scope for designing new materials. We find that the crystal structures and the resulting porosity of these molecular crystals can generally be predicted in silico, such that computational screening of similar compounds should be possible. The computational predictability of organic cage crystal packing is demonstrated by the subsequent discovery, during screening of crystallisation conditions, of the lowest energy predicted structure for one of the cages.

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Item type Article
DOI 10.1039/c4sc00095a
Official URL
Subjects Historical > FOR Classification > 0306 Physical Chemistry (incl. Structural)
Historical > Faculty/School/Research Centre/Department > College of Business
Current > Division/Research > Centre of Policy Studies (CoPS)
Keywords crystal structure prediction; in silico; functional materials; energy landscapes; porosity; molecular crystals; crystallisation behaviour; crystal packing; synthesis
Citations in Scopus 63 - View on Scopus
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