Reaction Mechanism and Selectivity
We elucidate reaction mechanisms to understand how selectivity arises in complex chemical transformations. Our research spans enzymatic catalysis, organometallic reactions, biosynthetic pathways, and photochemistry. Using quantum chemical modeling, QM/MM methods, and molecular dynamics, we map reaction coordinates, identify reactive intermediates, and rationalize selectivity patterns. Our aims include explaining unusual reactivity, predicting reaction outcomes, and revealing the role of non-covalent interactions in controlling selectivity. These mechanistic insights guide synthetic strategy and expand fundamental chemical understanding.
Collaborators
Varinder Aggarwal, Jeff Bandar, Niels Damrauer, Andy McNally,
Richmond Sarpong
Recent Papers
The generation of five-membered hetarynes balanced on the edge of accessibility.Hindson, M. J.; Popescu, M. V.; Alisauskas, E.; Fresia, M.; Holmes, S.; Petropavloskikh, D.; Paton, R. S.; Burton, J. W.; Smith, M. D. in revision 2026
TagC-RED: An Infrared-Triggered Retro-Ene Reaction for Deep-Tissue Bioconjugation.Suh, S. M.; Ben-zvi, B.; Talbott, J. M.; Manoj, N.; Nelson, B. M.; Hughes, R. R.; Haug, G.; Koide, S.; Paton, R. S.; Raj, M.; Diao, T. J. Am. Chem. Soc. 2026, accepted
Enantioconvergent Chan-Evans-Lam C(sp3)–O Coupling: Cu-Catalyzed Asymmetric Benzyl- and Allylborane Oxidation.Schubert, T. J.; Carpentier, A.; Li, Y.; Hubbell, K. C.; Oh, J.; Zheng, S.-L.; Paton, R. S.; Dong, Y. J. Am. Chem. Soc. 2026, accepted
Electrophilic Amination–Induced 1,2-Boronate Migration for the Modular Synthesis of β-Amino Boronic Esters.Shen, H.-C.; Sandvoss, A.; Hughes, W. B.; Tyler, J. L.; McCormick McPherson, L. J.; Paton, R. S.; Aggarwal, V. K. Nat. Chem. 2026, accepted
Fundamental Study of Density Functional Theory Applied to Triplet State Reactivity: Introduction of the TRIP50 Dataset.Hughes, W. B.; Popescu, M. V.; Paton, R. S. J. Chem. Theory Comput. 2026, DOI: 10.1021/acs.jctc.6c00144
Potassium Metabisulfite’s Role in Developing a Robust Platform for Enantioenriched N-Alkylpyridinium Salts as Piperidine Precursors.Selingo, J. D.; King, J. R.; Pio, B.; Neel, A. J.; Lam, Y.-h.; Paton, R. S.; Maddess, M. L.; McNally, A. J. Am. Chem. Soc. 2026, 148, 8621–8633
Direct additive-free bioconjugation to selenoproteins.Bedding, M. J.; Barter, I. K.; Maxwell, J. W. C.; Byrne, S. A.; Popescu, M. V.; Klem, H.; Becker, W.; Franck, C.; Mackay, A. S.; Ayoub, A.; Harrison, K.; Kambanis, L.; Ford, D. J.; Adair, L. D.; Lewis, W.; New, E. J.; Nebl, T.; Larance, M.; Paton, R. S.; Corcilius, L.; Payne, R. J. submitted 2026
Non-Classical Carbocations Enable Hexa-Substituted Benzene Synthesis.Mollaert, G.; Tu, H.-F.; King, J.; Popescu, M. V.; Li, Z.; Palomo, E.; Paton, R. S.; Suero, M. G. in revision 2026
