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Title: Studies of supramolecular structures in molecular crystals and their relevance to paediatric drug formulations
Author: Corpinot, Merina K.
ISNI:       0000 0004 7660 5428
Awarding Body: UCL (University College London)
Current Institution: University College London (University of London)
Date of Award: 2019
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The presented doctoral research is inscribed in the field of crystal engineering, more precisely, is about the design of functional organic materials using empirical and theoretical methods. It is an attempted response to the question: how can additional crystal-engineering guidelines regarding supramolecular structures in molecular crystals be derived in research, and what is the relevance of supramolecular interactions to synthesise novel organic materials for paediatric drug formulations? The literature reports the importance of supramolecular interactions, in particular supramolecular synthons, to design functional organic materials using the synthon-based approach. However, the introduction of this thesis, presents an overview of the major guidelines applied at crystal design, and underlines the difficulty encountered in rationally making organic crystals despite our tremendous knowledge. Subsequently, the need for extensive research to derive additional guidelines is required. This thesis begins with the study of supramolecular interactions in organic crystals with five systematic studies dealing with structural equivalences. The results lead to a dataset composed of 73 crystal structures allowing the extraction of additional guidelines/trends that help building our knowledge in crystal design. Secondly, the synthon-based approach and the well-established guidelines are used to design, synthesise and characterise 25 new multicomponent solids, of which 14 potentially mask the bitter taste of four pharmaceutically-relevant molecules. The 1:1 caffeine:benzoic acid cocrystal has been further involved in taste studies to show the potential of organic crystals in taste-masking. The aim of this doctoral research is to present several case studies engaging experimental and theoretical readily-available tools to rationalise experimental observations and guide the experimental research.
Supervisor: Bučar, D.-K. ; Price, S. L. Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available