Nitronic Acids: Properties and Behaviour at Interfaces

TMCS is an EPSRC Centre for Doctoral Training operated by the Universities of Oxford, Bristol and Southampton.

In year one you will be based in Oxford with a cohort of around 12–15 other TMCS students, and will receive in-depth training in fundamental theory, software development, and chemical applications, delivered by academics from all three Universities. Successful completion of the year-one program leads to the award of an Oxford MSc, and progression to the 3-year PhD project based in Southampton, and detailed below.

Nitronic acids are the somewhat forgotten isomers of Nitroalkanes. The project will investigate the significance of nitronic acid forms of the family of nitro-phenols (and their ester derivatives) and the role they may play in the chemistry of nitro-phenols at the air/water and oil/water interfaces.

The relative stability of the nitronic acids forms will be calculated by ab initio QM for these molecules in the gas phase, and in and on water clusters as a function of the size of the cluster, to probe the potential role of inter and intra-molecular hydrogen bonding in stabilising the nitronic acid form. The vibrational and electronic properties will be calculated for the molecules and using simulation techniques to both direct experimental investigations and compare with Second Harmonic Generation (SHG) and Sum Frequency Generation (SFG) experimental studies.