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Instruments / Technical Area	Publication Details	Published	Actions
I19-Small Molecule Single Crystal Diffraction	Electron density distribution studies as a tool to explore the behaviour of thiourea-based anion receptors Isabelle Kirby , Mateusz Pitak , Claire Wilson , Philip A. Gale , Simon Coles Crystengcomm 17 (14), 2815-2826 DOI: 10.1039/C5CE00213C Diamond Proposal Number(s): [8521] Show Abstract ▼ Abstract: Building on previous studies of anion-receptor complexes based on a urea scaffold substituted symmetrically with electron-withdrawing nitro groups, the electron density distribution in an analogous thiourea receptor complex and the related asymmetrically substituted urea and thiourea receptors are described. On this basis it is possible to probe both the effect of changing the receptor core from a urea to a thiourea moiety and that of asymmetrical substitution of the receptor molecule. These modifications are shown to significantly alter the anion binding properties, solid-state packing and electron density distribution in the anion-receptor complexes.	Feb 2015
I19-Small Molecule Single Crystal Diffraction	Systematic experimental charge density analysis of anion receptor complexes Isabelle L. Kirby , Mark Brightwell , Mateusz B. Pitak , Claire Wilson , Simon J. Coles , Philip A. Gale Physical Chemistry Chemical Physics 16 (22) DOI: 10.1039/c3cp54858a Open Access Show Abstract ▼ Abstract: The first systematic electronic resolution study of a series of urea-based anion receptor complexes is presented. The hydrogen bonding in these multi-component systems was fully characterised using Bader's Quantum Theory of Atoms In Molecules (QTAIM) with the strength of the various NHanion hydrogen bonds quantified and the individual contributions of different intermolecular forces to the overall receptor: anion interaction derived by comparison of the charge densities in the related complexes. The strength of the NHanion hydrogen bonds was correlated to the basicity of the anion and related to the structure of the receptors. The geometric criteria used to identify hydrogen bonding interactions in standard resolution X-ray diffraction studies were shown to be valid for stronger interactions. However, these geometric criteria are less reliable and lead to assumptions that are not necessarily upheld when applied to weaker intermolecular interactions. The presence of these could only be confirmed by charge density studies. The effect that changes to the receptor substitution pattern have on the entire supramolecular system is illustrated by the differences in the electrostatic potential distributions and atomic charges across the series. The application of systematic high resolution studies to rationalise a variety of hostguest systems has been demonstrated.	Apr 2014

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