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Title: Beyond standard resolution experimental structural studies of anion-receptor complexes
Author: Kirby, Isabelle L.
ISNI:       0000 0004 5347 0153
Awarding Body: University of Southampton
Current Institution: University of Southampton
Date of Award: 2015
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This thesis reports the anion recognition properties of a family of (thio)urea-based receptors and their anion-receptor complexes. A comprehensive, systematic structural analysis has been undertaken in the solid-state by single crystal X-ray and neutron diffraction experiments, complemented by proton NMR titration studies in solution. The experimental electron density distribution in a series of these complexes has then been modelled and analysed using the 'Quantum Theory of Atoms in Molecules' (QTAIM). Three modifications have been made to the complexes, with changes in anion type, receptor substituent pattern, and hydrogen bond donor group. The strength of hydrogen bonding has been quantified and for the first time the correlation in anion-receptor complexes between hydrogen bond strength and anion basicity observed in the solid-state. The necessity of these studies to categorically determine the existence of non-covalent interactions is demonstrated. The effect of substituent and crystal structure environment on the electron density distribution across the individual units of the complexes is illustrated through mapping of the experimental electrostatic potential distributions and comparison of the QTAIM atomic charges.
Supervisor: Coles, Simon Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available