Title: Development of new catalytic processes using a combined experimental and computational approach

Abstract

Complex organic compounds are ubiquitous in the pharmaceutical, agrochemical and materials chemistry industries, with these compounds often featuring a diverse range of functional groups. To meet the continuing demand for efficient, sustainable and selective strategies to access complex organic compounds, our toolbox of synthetic methods needs to continually expand. To address these challenges, my research focuses on applied organometallic catalysis and photocatalysis, to allow new synthetic methods to be developed. In particular, I am interested in rationally designing catalysts to facilitate challenging and high-value chemical transformations, with detailed mechanistic studies used to guide catalyst design, to understand trends in chemical reactivity and to direct the choice of experimental parameters. We use a range of different mechanistic tools to provide unique insight into reaction mechanisms, including kinetic analyses, computational studies and a suite of X-Ray based techniques. This presentation will focus on our recent work where combined experimental and computational studies have been used to develop new reactivity, such as C-H trifluoromethylation, nickel-catalysed cross coupling reactions, denitrogenation reactions of thiadiazoles and photocatalysed oxidation reactions.