Hunt Research Group

The Hunt Research Group is a theoretical and computational chemistry group which carries out theoretical development and computational modeling.

Our research is focused towards understanding the chemistry and physics associated with solvents and solvation, particularly as this applies to ionic-liquids and aqueous solutions.

We study the making and breaking of molecules. This includes catalytic mechanisms (for group II and frustriated lewis acid-base pairs) and chemical decomposition (bio-fuels and ionic-liquids).

Overarching all of these areas is a specialisation in hydrogen-bonding, acid-base interactions and an expertise in the MO theory of bonding. We have developed the Effective MO Method for interrogating the electronic structure of liquids.


Dr. Hunt's picture

May 2018

Molecular orbital of the month One of our research aims is to be able to create tailored ILs for particular applications. Replacing the usual CH2 groups with oxygen atoms on the "branches" of the ring has promoted delocalisation of electron density from the ring onto the branches (as shown by the animated MO below). This has dramatically changed the properties of an ionic liquid made using this cation. See our paper in collaboration with the group of Prof Dr Hans-Peter Steinrück at Friedrich-Alexander-Universität Erlangen-Nürnberg Surface enrichment in equimolar mixtures of non-functionalized and functionalized imidazolium-based ionic liquids ChemPhysChem, 2018 just published
dimethoxy_imid_movie

We aim to create and model ILs computationally before synthesis; saving researcher time, avoiding the use of expensive reagents, avoiding the production of chemical waste, and side-stepping potential "dead ends".

Latest News Funded PhD available, graduation and publications
Funded PhD Available

INtegrated Chemical Analysis: Novel Ionic Liquid Electrochemical Sensors

The aim of this project is to develop an electrochemical sensor made of a flexible ionic liquid-composite which will allow the in-situ solubilisation and analysis of deposited organic compounds.

We are actively applicaions, for further information apply here

Graduation

Congratulations to Nukorn, Lennart and Mikkalia

mikkalia_graduation_2a lennart_graduation_1 nukorn_graduation_1
Two New Publications
Highlighting our collaborations:

experimental with Florian Maier and Prof Dr Hans-Peter Steinrück at Friedrich-Alexander-Universität Erlangen-Nürnberg Surface enrichment in equimolar mixtures of non-functionalized and functionalized imidazolium-based ionic liquids B. Heller, C. Kolbeck, I. Niedermaier, S. Dommer, J. Schatz, P.A. Hunt, F. Maier, and H. Steinrück. ChemPhysChem, 2018. doi

theoretical with Christian Schröder at University of Vienna. Evaluating excited state atomic polarizability of chromophores E. Heid, P.A. Hunt* and C. Schröder* PCCP, 2018. doi