Professor Cristina Trujillo of Trinity College - Dublin

"Mechanistic Insights into Organocatalysis, a Theoretical Perspective"

Organocatalysis remains one of the most challenging topics in contemporary organic chemistry. While the symmetric and asymmetric organocatalysis field currently is growing exponentially, an understanding of the mechanistic details involved in most of these reactions has often lagged far behind the pace of catalyst development, which retards catalyst design. However, over the last two decades, computational methods have become a cost-effective treatment of large chemical systems with reasonable accuracy in order to provide a rationale of the experimental outcome. In this seminar, computational studies in organocatalysis underpinning stereochemical results, mechanisms and binding modes will be discussed. Firstly, this talk will include two different topics, the reaction between enolisable anhydrides with aldehyde electrophiles under the influence of the organocatalysts to yield substituted trans-lactones or cis-lactones with excellent yield and enantiocontrol and the base-catalysed Tamura cycloaddition between homophthalic anhydride and activated alkenes/alkynes. And finally, a full theoretical study on computationally-led design of catalysts within phase transfer catalysis will be presented.