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

Draper, Emily, Wilbraham, Liam, Adams, Dave J., Wallace, Matthew, 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

[img]
Preview
PDF (Nanoscale accepted manuscript) - Submitted Version
Available under License Creative Commons Attribution.

Download (1MB) | Preview
[img]
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
Depositing User: LivePure Connector
Date Deposited: 09 Aug 2019 00:06
Last Modified: 22 Apr 2020 08:06
URI: https://ueaeprints.uea.ac.uk/id/eprint/71922
DOI: 10.1039/C9NR03898A

Actions (login required)

View Item View Item