Draper, Emily R, Wilbraham, Liam, Adams, Dave J, Wallace, Matthew, Schweins, Ralf and Zwijnenburg, Martijn A
(2019)
Insight into the self-assembly of water-soluble perylene bisimide derivatives through a combined computational and experimental approach.
NANOSCALE, 11 (34).
pp. 15917-15928.
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.
Item Type: | Article |
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Depositing User: | Symplectic Admin |
Date Deposited: | 09 Dec 2019 15:29 |
Last Modified: | 19 Jan 2023 00:13 |
DOI: | 10.1039/c9nr03898a |
Open Access URL: | https://doi.org/10.1039/C9NR03898A |
Related URLs: | |
URI: | https://livrepository.liverpool.ac.uk/id/eprint/3065610 |