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Insight into the self-assembly of water-soluble perylene bisimide derivatives through a combined computational and experimental approach

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Abstract

We use a combination of computational and experimental techniques to study the self-assembly and gelation of water-soluble perylene bisimides derivatised at the imide position with an amino acid. Specifically, we study the likely structure of self-assembled aggregates of the alanine-functionalised perylene bisimide (PBI-A) and the thermodynamics of their formation using density functional theory and predict the UV-vis spectra of such aggregates using time-dependent density functional theory. We compare these predictions to experiments in which we study the evolution of the UV-Vis and NMR spectra and the rheology and neutron scattering of alkaline PBI-A solutions when gradually decreasing the pH. Based on the combined computational and experimental results, we show that PBI-A self-assembles at all pH values but that aggregates grow in size upon protonation. Hydrogel formation is driven not by aggregate growth but reduction of the aggregation surface-charge and a decrease in the colloidal stability of the aggregation with respect to agglomeration.

Graphical abstract: Insight into the self-assembly of water-soluble perylene bisimide derivatives through a combined computational and experimental approach

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Publication details

The article was received on 07 May 2019, accepted on 05 Aug 2019 and first published on 06 Aug 2019


Article type: Paper
DOI: 10.1039/C9NR03898A
Nanoscale, 2019, Advance Article
  • Open access: Creative Commons BY license
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    Insight into the self-assembly of water-soluble perylene bisimide derivatives through a combined computational and experimental approach

    E. R. Draper, L. Wilbraham, D. J. Adams, M. Wallace, R. Schweins and M. A. Zwijnenburg, Nanoscale, 2019, Advance Article , DOI: 10.1039/C9NR03898A

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