The abundant availability, cheapness, recyclability, non-toxicity and non-flammability of water make it the medium of choice for catalytic processes in chemical industry. Unfortunately, most of the known catalytic metal complexes are either insoluble in water or even prone to decomposition. This is not the case of the PTA Ruthenium complex (1,3,5-triaza-7-phosphaadamantane), which catalyses the conversion of allylic alcohols to aldehydes and ketones in aqueous solutions. This complex is quite unusual, as it shows increased effectivity with higher than stoichiometric amounts of water.
At the SCD, we are performing research to understand the nature of the interaction between the water molecules and the Ruthenium complex. This research combines Empirical Potential Simulation Refinement (EPSR) simulations, which are based on neutron scattering data and carried out by our collaborators at the ISIS Neutron Source, with our ab initio molecular dynamics (AIMD) simulations. By simulating the catalyst, with its allylic substrate immersed in an explicitly described water box, we aim to shed light into the observed water dependence of the reaction turnover under different conditions and hope to confirm the proposed reaction mechanisms.