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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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Publication details

The article was received on 21 May 2010, accepted on 10 Jun 2010 and first published on 07 Jul 2010


Article type: Paper
DOI: 10.1039/C0SM00409J
Citation: Soft Matter, 2010,6, 4144-4156
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    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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