David Wilson group

Chemistry is in an age where our ability to rationally design and tailor new molecular systems has led to remarkable developments in materials science, drug design, catalysis, and green chemistry. The capacity to engineer new molecules for specific roles is in large part underpinned by advancements in computational chemistry, which is now able to reliably predict the structures and function of molecular systems. Our group has a strong track record in predicting new chemistry and designing molecules for specific use as chemical reagents, medicines, and materials. In collaboration with Professor Jason Dutton and Professor Robert Gilliard, we are demonstrating the remarkable benefits that arise from the synergy of computational chemistry together with advanced synthetic chemistry that provides the capacity for molecular engineering.

Optimization of chemical processes is enhanced by an understanding of the mechanism of reaction; it is difficult to optimize an industrial process if the mechanism is not known, if the reacting species in the flask are ill-defined, or do not even exist. Our group has significant expertise and experience in probing chemically important reactions. Current projects include the mechanism of reaction of halogenation reactions with iodine reagents. Techniques to introduce halogen atoms into organic molecules are of fundamental importance to industry because of the ubiquity of these atoms in useful molecules such as medicines, agricultural chemicals, materials, and specialty chemicals.

Understanding of optical properties of molecular systems, including borondoped organic molecules and metalbased (ruthenium, iridium) complexes. These are projects are often carried out in collaboration with experimental scientists. One current focus is the Incorporation of boron into polycyclic aromatic hydrocarbons (PAH), which has become a key strategy in the search for new molecular materials such as LEDs.

Our research seeks to harness the potential of boron, which is increasingly occupying a prominent position in both molecular optoelectronic materials and medicinal drug discovery due to its ‘magic’ qualities of its ability to form a variety of bonds and capacity to mimic metal properties.

Our research is driven by a curiosity of molecular structure and chemical bonding. Molecular science is underpinned by a fundamental relationship between structure and function; understanding the function of molecules as medicines, industrial chemicals, and useful materials, requires a fundamental understanding of molecular structure and shape. We apply the full array of computational chemistry tools to probe the shape and structure of
molecules of importance to biochemistry, astrochemistry, optoelectronics and sensing, and materials chemistry.