The WildKets are working on several research projects focused on understanding interesting chemical phenomena, including theoretical explorations of mechanistic organic chemistry, examining the role played by the chemical environment on "tuning" intermolecular interactions, and developing novel quantum chemical approaches for QM-in-QM embedding. Read on below for more!

Before WildKets (B.W.K.)

Dr. Dom is still finishing up a few projects from his postdoctoral appointment at the University of Richmond. If you're interested in these projects, just ask Dr. Dom about them & he'll be happy to talk your ear off!

Variations on the Bergman Theme: Electrocyclizations of Penta, Hepta, and Octa-Enediynes

The Bergman cyclization of (Z)-hexa-3-ene-1,5-diyne to form the aromatic diradical p-benzyne has been shown to possess promising anti-tumor properties. It is therefore desirable to extend this chemistry in order to design novel anti-tumor therapeutics which can be activated in situ rather than conventional treatments which are systemically toxic to the patient. While extensive literature exists describing the Bergman cyclization itself, the physics governing similar diradical-producing cyclization reactions are relatively unexplored. In this project, we computationally examine the cyclizations of several enediyne analogues of (Z)-hexa-3-ene-1,5-diyne by varying the length of the chain, thereby interrogating the relationships between the size, charge, aromaticity, and stability of the ring products with the kinetic and thermodynamic properties of the cyclizations themselves. In doing so, we will expand our understanding of diradical-producing cyclization reactions, which can then be applied to design novel anti-tumor therapeutics.