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Issue 6, 2014
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Predicted crystal energy landscapes of porous organic cages

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Abstract

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.

Graphical abstract: Predicted crystal energy landscapes of porous organic cages

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Publication details

The article was received on 10 Jan 2014, accepted on 06 Mar 2014 and first published on 11 Mar 2014


Article type: Edge Article
DOI: 10.1039/C4SC00095A
Citation: Chem. Sci., 2014,5, 2235-2245
  • Open access: Creative Commons BY license
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    Predicted crystal energy landscapes of porous organic cages

    E. O. Pyzer-Knapp, H. P. G. Thompson, F. Schiffmann, K. E. Jelfs, S. Y. Chong, M. A. Little, A. I. Cooper and G. M. Day, Chem. Sci., 2014, 5, 2235
    DOI: 10.1039/C4SC00095A

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