Weak non-covalent interactions

Lead Research Organisation: University of Edinburgh
Department Name: Sch of Chemistry


Work is focused around the synthesis of molecular torsion balances for comparative studies into the factors effecting the free energy and by extension the intramolecular binding strengths associated with the formation of weak non-covalent bonds and the comparison of experimental NMR data with that obtained computationally on various levels of theory; with initial focus being placed on halogen-aryl bonding but with scope for expansion into other forms of interaction as the project develops.


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Studentship Projects

Project Reference Relationship Related To Start End Student Name
EP/N509644/1 30/09/2016 29/09/2021
1940690 Studentship EP/N509644/1 31/08/2017 31/12/2020 Andrew West
Description Work has demonstrated contacts between large polarisable halogen atoms and aromatic species and have demonstrated that this interaction is dispersive in nature via both computational and solution state experimental means.

Work has also provided a strong comparison between the afore mentioned halogen-aromatic contact and CH-aromatic contact which is well studied and places the work in context with the rest of the scientific zeitgeist.

Work has extended to study bifurcated halogen bonds and compare them to analogous bifurcated and pair wise hydrogen bonds. Host guest titrations have shown a strong case for bifunction being a well suited theme for halogen bonds with large increases in complex strength being observed. Computational studies have demonstrated that the additional strength bifurcation affords comes from a reduction in exchange repulsion even if the requisite geometries incur a reduction in the attractive energy terms.
Exploitation Route Work provides comentery on halogen-armatic conteacts at non-traditional orentations which will allow for incresed understanding of interactions that might ocour in the more complex interactions sites found in the context of drug-binding sites or similar.
Sectors Chemicals,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology