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Systematic experimental charge density analysis of anion receptor complexes

DOI: 10.1039/c3cp54858a DOI Help

Authors: Isabelle L. Kirby (University of Southampton) , Mark Brightwell (University of Southampton) , Mateusz B. Pitak (University of Southampton) , Claire Wilson (Diamond Light Source) , Simon J. Coles (University of Southampton) , Philip A. Gale (University of Southampton)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Physical Chemistry Chemical Physics , VOL 16 (22)

State: Published (Approved)
Published: April 2014

Open Access Open Access

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 N–Hanion 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 N–Hanion 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 host–guest systems has been demonstrated.

Subject Areas: Chemistry

Instruments: I19-Small Molecule Single Crystal Diffraction

Added On: 18/09/2014 15:33


Discipline Tags:

Physical Chemistry Chemistry

Technical Tags:

Diffraction Single Crystal X-ray Diffraction (SXRD)