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 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

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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 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 (former - to 2024)
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:	23 Oct 2024 23:51
URI:	https://ueaeprints.uea.ac.uk/id/eprint/71922
DOI:	10.1039/C9NR03898A

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