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

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, accepted

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, accepted

Fluorochemicals from PFAS via a Phosphate-enabled Mechanochemical Process.

Yang, L.; Chen, Z.; Goult, C. A.; Tan, J.; Schlatzer, T.; Paton, R. S.; Gouverneur, V. Nature 2025, DOI: 10.1038/s41586-025-08698-5

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, in revision

Stereoselective Suzuki Reactions by Overcoming Rh-Catalyst Memory Effects.

Liu, K.; Egea-Arrebola, D.; Ardkhean, R.; Cunningham, L.; Christensen, K. E.; Paton, R. S.; Fletcher, S. P. Chem 2025, accepted

Influence of dihydrophenazine photoredox catalyst excited state character and reduction potentials on control in organocatalyzed atom transfer radical polymerization.

Puffer, K. O.; Portela, B. S.; Olson-Gwin, A. J.; Chism, K. A.; Dworakowska, S.; Crace, E.; Paton, R. S.; Miyake, G. M. ACS Catal. 2025, accepted