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Issue 17, 2010
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The delicate balance between gelation and crystallisation: structural and computational investigations

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Abstract

Predicting the ability of low molecular weight molecules to form hydrogels is difficult. Here, we have examined the self-assembly behavior of two chemically and structurally similar functionalized dipeptides, one of which is found to form a meta-stable hydrogel (1) and the other forming a crystalline solid (2). To investigate the reasons for these differences, we have employed computational methods to explore the crystal energy landscapes of the two molecules and examined differences in their preferred packing arrangements. We show that this method accurately predicts the packing for the crystalline solid, 2. Furthermore, the predictions for the gel-former 1 suggest that one-dimensional hydrogen-bonding arranged into tightly coiled molecular columns is a preferred mode of packing for this system, but is unfavorable for 2. The different tendencies of forming these columns could provide an explanation for the different behavior of the two molecules and demonstrate that this approach could be useful for the future predictable design of low molecular weight gelators.

Graphical abstract: The delicate balance between gelation and crystallisation: structural and computational investigations

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Supplementary files

Article information


Submitted
21 May 2010
Accepted
10 Jun 2010
First published
07 Jul 2010

Soft Matter, 2010,6, 4144-4156
Article type
Paper

The delicate balance between gelation and crystallisation: structural and computational investigations

D. J. Adams, K. Morris, L. Chen, L. C. Serpell, J. Bacsa and G. M. Day, Soft Matter, 2010, 6, 4144
DOI: 10.1039/C0SM00409J

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