Weak non-covalent interactions
Lead Research Organisation:
University of Edinburgh
Department Name: Sch of Chemistry
Abstract
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.
Organisations
People |
ORCID iD |
| Scott Cockroft (Primary Supervisor) | |
| Andrew West (Student) |
Studentship Projects
| Project Reference | Relationship | Related To | Start | End | Student Name |
|---|---|---|---|---|---|
| EP/N509644/1 | 01/10/2016 | 30/09/2021 | |||
| 1940690 | Studentship | EP/N509644/1 | 01/09/2017 | 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 |