Tools
Tools
Draper, Emily, Wilbraham, Liam, Adams, Dave J., Wallace, Matthew 
ORCID: https://orcid.org/0000-0002-5751-1827, Schweins, Ralf and Zwijnenburg, Martijn
(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.
ISSN 2040-3364
Preview |
PDF (Nanoscale accepted manuscript)
- Accepted Version
Available under License Creative Commons Attribution. Download (1MB) | Preview |
Preview |
PDF (Draper_etal_2019_Nanoscale)
- Published Version
Available under License Creative Commons Attribution. Download (1MB) | Preview |
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 rheology 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 |
|---|---|
| Faculty \ School: | Faculty of Science > School of Pharmacy |
| UEA Research Groups: | Faculty of Science > Research Groups > Pharmaceutical Materials and Soft Matter |
| Depositing User: | LivePure Connector |
| Date Deposited: | 09 Aug 2019 00:06 |
| Last Modified: | 22 Oct 2022 05:06 |
| URI: | https://ueaeprints.uea.ac.uk/id/eprint/71922 |
| DOI: | 10.1039/C9NR03898A |
Actions (login required)
 |
View Item |