Mechanistic understanding of the formation of squaric acid based functional organic multi-component materials

How organic molecules behave in solution and how they form crystals, has great impact on their production, processability and stability.

The project focuses on a known functional material forming squaric acid with coformers that produce materials with properties such as thermochromism, electrochromism with an aim to work towards advancing the understanding of its crystallisation in solution.

With a particular focus on the intermolecular interaction of molecules in the solution-state, this project hopes to better understand the role of the method of crystallisation on the properties of the functional material formed.

The studentship will entail developing methods using X-ray pair distribution function analysis (XPDF) and Raman spectroscopy (PRS) to identify these inter-molecular interactions on model systems and apply them to in situ manufacturing conditions.

The data from these techniques will be used to refine molecular models to inform on the mechanism of crystallisation, through the correlation of inter-molecular interactions arising from molecular conformations observed by PRS to local structure as observed by XPDF. This will aid improvements in predictive design of functional materials and hence their manufacturing.

There will also be opportunity to carry out electron diffraction and X-ray spectroscopic analysis on these systems. The project is in collaboration with the Diamond Light Source for the development of the in situ techniques.