Draper, ER;
Wilbraham, L;
Adams, D;
Wallace, M;
Schweins, R;
Zwijnenburg, M;
(2019)
Insight into the self-assembly of water-soluble perylene bisimide derivatives through a combined computational and experimental approach.
Nanoscale
, 11
pp. 15917-15928.
10.1039/c9nr03898a.
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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.
| Type: | Article |
|---|---|
| Title: | Insight into the self-assembly of water-soluble perylene bisimide derivatives through a combined computational and experimental approach |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/c9nr03898a |
| Publisher version: | http://dx.doi.org/10.1039/c9nr03898a |
| Language: | English |
| Additional information: | © The Royal Society of Chemistry 2019. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (http://creativecommons.org/licenses/by/3.0/). |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10079911 |
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