Predicted crystal energy landscapes of porous organic cages
Predicted crystal energy landscapes of porous organic cages
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.
2235-2245
Pyzer-Knapp, E.O.
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Thompson, H.P.G.
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Schiffmann, F.
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Jelfs, K.E.
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Chong, S.Y.
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Little, M.A.
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Cooper, A.I.
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Day, G.M.
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1 June 2014
Pyzer-Knapp, E.O.
b2a11d3c-873c-4b48-a9bd-8e1656b5cee4
Thompson, H.P.G.
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Schiffmann, F.
acde1a23-71a1-40f0-bce2-fcd3efa68d56
Jelfs, K.E.
dbefb9ec-6bd2-41de-97af-b86a842f1dfd
Chong, S.Y.
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Little, M.A.
268d77e5-79dc-49ed-91da-2f3fe19299e9
Cooper, A.I.
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Day, G.M.
e3be79ba-ad12-4461-b735-74d5c4355636
Pyzer-Knapp, E.O., Thompson, H.P.G., Schiffmann, F., Jelfs, K.E., Chong, S.Y., Little, M.A., Cooper, A.I. and Day, G.M.
(2014)
Predicted crystal energy landscapes of porous organic cages.
Chemical Science, 5 (6), .
(doi:10.1039/C4SC00095A).
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.
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Accepted/In Press date: 6 March 2014
e-pub ahead of print date: 11 March 2014
Published date: 1 June 2014
Additional Information:
Funded by EPSRC: Chemical Synthesis of Transformative Extended Materials (EP/H000925/1)
Organisations:
Computational Systems Chemistry
Identifiers
Local EPrints ID: 363577
URI: http://eprints.soton.ac.uk/id/eprint/363577
ISSN: 1478-6524
PURE UUID: ab175df1-4414-4203-8051-a0600060b602
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Date deposited: 27 Mar 2014 12:20
Last modified: 15 Mar 2024 03:44
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Contributors
Author:
E.O. Pyzer-Knapp
Author:
H.P.G. Thompson
Author:
F. Schiffmann
Author:
K.E. Jelfs
Author:
S.Y. Chong
Author:
M.A. Little
Author:
A.I. Cooper
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