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Beyond standard resolution experimental structural studies of anion-receptor complexes

Beyond standard resolution experimental structural studies of anion-receptor complexes
Beyond standard resolution experimental structural studies of anion-receptor complexes
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.
Kirby, Isabelle L.
5839d488-f346-4741-b757-9ecf30777938
Kirby, Isabelle L.
5839d488-f346-4741-b757-9ecf30777938
Coles, Simon
3116f58b-c30c-48cf-bdd5-397d1c1fecf8

(2015) Beyond standard resolution experimental structural studies of anion-receptor complexes. University of Southampton, Chemistry, Doctoral Thesis, 405pp.

Record type: Thesis (Doctoral)

Abstract

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.

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Published date: 19 February 2015
Organisations: University of Southampton, Chemistry

Identifiers

Local EPrints ID: 374802
URI: http://eprints.soton.ac.uk/id/eprint/374802
PURE UUID: af142377-91dc-4efe-b2bd-34aac5896688
ORCID for Simon Coles: ORCID iD orcid.org/0000-0001-8414-9272

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Date deposited: 11 May 2015 12:16
Last modified: 06 Jun 2018 12:54

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