Catalyst Discovery and Design
Catalyst discovery remains inefficient, relying heavily on experimental trial-and-error. Our research transforms this paradigm through computational prediction of reactivity, selectivity, and mechanism. We employ density functional theory to map reaction energy surfaces, identify transition states, and quantify non-covalent interactions that control stereoselectivity. By analyzing physical organic descriptors and structure-selectivity relationships, we guide the rational design of chiral catalysts, photoredox systems, and organocatalysts. Through close experimental collaborations, we validate computational predictions and iteratively refine catalyst structures to achieve high enantio- and regioselectivity in synthetically important transformations.
Collaborators
Véronique Gouverneur, Yuyang Dong, Garret Miyake, Shannon Stahl, Dan Weix, Tehshik Yoon
Recent Papers
Direct C–H Lactonization of Carboxylic Acids Enabled by LMCT Photoactivation.Weber, K. M.; Villanueva, R.; Popescu, M. V.; Lutovsky, G. A.; Gockel, S. N.; Paton, R. S.; Yoon, T. P. Angew. Chem. Int. Ed. 2025, e15582
Structure-Property-Performance Relationships of Tetra-alkylated Phenazine Photoredox Catalysts in Organocatalyzed Atom Transfer Radical Polymerization.Wolff, A. M.; Clark, T. R.; Gomes, L. A.; Sau, A.; Portela, B. S.; Puffer, K. O.; Lamb, Y. M. L.; Paton, R. S.; Lopez, S. A.; Damrauer, N. H.; Miyake, G. M. Macromolecules 2025, 58, 12241–12249
Organocatalyzed Atom Transfer Radical Polymerization (O-ATRP) Using a Super-Reducing Photoredox Catalyst.Zhao, Y.; Portela, B. S.; Green, A. R.; Wolff, A. M.; Liu, X.; Puffer, K. O.; Sau, A.; Damrauer, N. H.; Paton, R. S.; Miyake, G. M. Angew. Chem. Int. Ed. 2025, e202517641
Reduction and Deuteration of N-Heteroarenes Using an Organic Photoredox Catalyst.Bains, A. K.; Sau, A.; Portela, B. S.; Paton, R. S.; Miyake, G. M.; Damrauer, N. H. Chem 2025, DOI: 10.1016/j.chempr.2025.102822
Catalytic Appel Fluorination of Alcohols with Potassium Fluoride.Mondal, A.; Struijs, J. J. C.; Doyle, C. J. N.;, Chen, Z.; Tangamornchaipattana, W.; Allais, C.; Richardson, P. F.; Piper, J.; Paton, R. S.; Aldridge, S.; Gouverneur, V. submitted 2025
Impact of oxygen and sulfur heteroatom core substitution on properties and performance of phenoxazine photocatalysts.Lathrop, J. L.; Portela, B. S.; Paton, R. S.; Miyake, G. M. Chem. Eur. J. 2025, e202501179
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, 388, 1294–1300
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, 15, 5002–5013
