Department of Chemistry
The Wheeler Group works to understand the effects that govern noncovalent interactions through the application of computational chemistry and to exploit these interactions in the design of more effective asymmetric catalysts, organic materials, and pharmaceuticals. A hallmark of their work is the emphasis on building predictive conceptual models and the automation of computational workflows.
To this end, they employ computational chemistry methods ranging from high-accuracy ab initio methods [MP2, CCSD(T), etc] and density functional theory (DFT) to classical molecular dynamics (MD) simulations.
Y. Guan and S. E. Wheeler, "Automated Quantum Mechanical Predictions of Enantioselectivity in a Rh-Catalyzed Asymmetric Hydrogenation", Angew. Chem. Int. Ed. 56, 9101 (2017).
R. Maji and S. E. Wheeler, "Importance of Electrostatic Effects in the Stereoselectivity of NHC-Catalyzed Kinetic Resolutions", J. Am. Chem. Soc. 139, 12441 (2017).
S. K. Nimmagadda, S. C. Mallojjala, L. Woztas, S. E. Wheeler, and J. C. Antilla, "Enantioselective Synthesis of Novel Chiral Oxime Ethers: Desymmetrization and Dynamic Kinetic Resolution of Substituted Cyclohexanones", Angew. Chem. Int. Ed. 56, 2454 (2017).
S. E. Wheeler, T. J. Seguin, Y. Guan, and A. C. Doney, "Non-covalent Interactions in Organocatalysis and the Prospect of Computational Catalyst Design", Acc. Chem. Res. 49, 1061 (2016).T. J. Seguin and S. E. Wheeler, "Stacking and Electrostatic Interactions Drive the Stereoselectivity of Silylium Ion-Asymmetric Counteranion Directed Catalysis", Angew. Chem. Int. Ed. 55, 15889 (2016).
S. E. Wheeler, "Understanding Substituent Effects in Non-Covalent Interactions Involving Aromatic Rings", Acc. Chem. Res. 46, 1029 (2013).