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

March 2017

Molecular orbital of the month, this MO raised interest in a seminar I gave this month at Bristol University. The MO shows a pi-pi interaction (bonding) between two *cationic* rings, the only way to stabilise this very unusual interaction is to provide at least two good H-bonding anions, in this case the two Cl anions on the periphery of the rings. The actual cluster is one of 21 stable conformers we found for (C1C1Im)2Cl2.

emim2cl2_b

Latest News Research highlights!
Publications

Bryan and Tricia's paper has just been published online at ACS Catalysis: "The Hydrophosphination of Styrene and Polymerisation of Vinylpyridine: A Computational Investigation of Calcium Catalysed Reactions and the Role of Fluxional Non-Covalent Interactions."

Bryan_paper_density_difference
In top 50 for PCCP 2016

One of our articles "A structural investigation of ionic liquid mixtures" has been one of the top 50 downloaded articles for 2016, doi