The Paton Research Group

Computational Organic Chemistry

Research in the Paton group is focused on the development and application of computational tools to accelerate chemical discovery. Quantum chemistry, open source software and statistical modeling tools are used to explore organic reactivity and selectivity aided by extensive collaborations with experimentalists.

Research

Data-Driven Chemistry

Catalyst Discovery and Design

Reaction Mechanism and Selectivity

Lab Photos

Recent Publications

Synthesis and properties of allylic, benzylic, propargylic and allenylic oxonium ions.

Chan, H. S. S.; Li, Y.; Sutro, J. L.; Brown, D. S.; Paton, R. S.; Burton, J. W. Nat. Synth. 2025, accepted

Stereocontrolled, Boron-Mediated, Modular Assembly of Tetrasubstituted Alkenes.

Wei, L.; Popescu, M. V.; Noble, A.; Paton, R. S.; Aggarwal, V. K. Nature 2025, accepted

Reductively Induced Aryl Transmetalation: An Alternative Catalytically Relevant Ni-Catalyzed Biaryl Coupling Mechanism.

Romero-Arenas, A.; Popescu, M. V.; Goetz, M. K.; Sanders, K. M.; Guzei, I. A.; Rafiee, M.; Weix, D. J.; Paton, R. S.; Stahl, S. S. J. Am. Chem. Soc. 2025, accepted

Efficient super-reducing organic photoredox catalysis with PCET- mitigated back electron transfer.

Bains, A. K.; Sau, A.; Portela, B.; Kajal, Green, A. R. Wolff, A. M.; Patin, L. F.; Paton, R. S.; Damrauer, N. H.; Miyake, G. M. Science 2025, accepted

Substrate-Photocatalyst Reactivity Matching Enables Broad Aryl Halide Scope in Light-Driven, Reductive Cross-Electrophile Coupling Using 13C NMR as a Predictor.

Chrisman, C. H.; Elder, W. J.; Haug, G. C.; Pérez-Soto, R.; Bains, A. K.; Jepsen, C.; Stewart, T. K.; Sherwood, T. C.; Kudisch, M.; Boston, D. J.; Lim, C.-H.; Simmons, E. M.; Kim, S.; Paton, R. S.; Miyake, G. M. ACS Catal. 2025, 15, 8103–8113

Investigating Reactivity and Selectivity in a Palladium-Catalyzed Heteroleptic Ligand System for Electrophilic Arene Fluorination.

Deolka, S.; Samha, M. H.; Garcia Roca, A.; Haug, G. C.; Howard, J. R.; Sandres, J.; Vasylevskyi, S.; Vanderlinden, R. T.; Paton, R. S.; Sigman, M. S. J. Am. Chem. Soc. 2025, 147, 12878–12889