Understanding Nature's Photosynthetic Water Oxidation Reaction by Combining Molecular Modelling and Magnetic Resonance Spectroscopy.

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One of the recognised "Holy Grails" of biology is the detailed mechanism of water oxidation to molecular oxygen in photosynthesis. Recent progress in crystallographic structure determination, spectroscopy and computational chemistry have now put the detailed mechanism within reach. This project will play a key role in this by combining Electron Paramagnetic Resonance (EPR) spectroscopy results with broken symmetry density functional theory (BS-DFT) calculations to study the final stages in the water oxidation cycle and examine the details of how Nature's water oxidising catalyst (a CaMn4O5/6 complex) deprotonates and oxidises the oxygens of two water molecules and combines them to produce molecular oxygen at room temperature. In addition a close Cobalt-based mimic of the natural system will be investigated. The project is within the bioenergy area with the aim of mimicking the ability of green plants to use solar energy to produce high energy fuels. Using a combination of spectroscopy and molecular modelling we will investigate the mechanism of one of nature's most fundamental reactions i.e. photosynthetic electron transfer providing unique skills training in mathematical and computational modelling, biological spectroscopy and synthesis of biological mimics. Collaboration will take place between the USA based research groups of Profs Taguchi and Dikanov thereby fostering international collaboration.