Departments of Chemistry & Computer Science, University of Toronto
Controlling chemical reactivity is a daunting challenge in organic synthesis. With modern computational strategies, we can deepen our understanding of chemical reactions. I will present two tools at opposite ends the of spectrum of new computational concepts – from the familiar fundamental view of stereoelectronic effects to emerging data-driven machine learning applications. This talk will show how those strategies are used to control chemical reactivity by taming oxygen-rich systems and designing catalysts for Au(I) cyclizations.