The Paton Research Group

Regiodivergent Nucleophilic Fluorination under Hydrogen Bonding Catalysis: A Computational and Experimental Study.

Horwitz, M. A.; Dürr, A. B.; Afratis, K.; Chen, Z.; Soika, J.; Christensen, K. E.; Fushimi, M.; Paton, R. S.; Gouverneur, V. in revision 2023

Metal-free arylation of benzothiophenes at C4 by activation as their benzothiophene S-oxides.

Bisht, R.;  Popescu, M.V.; He, Z.; Ibrahim, A. M.; Crisenza,G. E. M.; Paton, R. S.; Procter, D. J. in revision 2023

AQME: Automated Quantum Mechanical Environments for Researchers and Educators.

Alegre-Requena, J. V.; Sowndarya, S. S. V.; Alturaifi, T.; Pérez-Soto, R.; Paton, R. S. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2023, DOI: 10.1002/wcms.1663.

• Chemistry World: Open source software could deliver huge time savings for computational chemists

Control of stereogenic oxygen in a helically chiral oxonium ion.

Smith, O.; Popescu, M. V.; Hindson, M. J.; Paton, R. S.; Burton, J. W.; Smith, M. D. Nature 2023, 615, 430–435

• C&EN news: This new molecule owes its chirality to oxygen alone
• Chemistry World: New example of molecular chirality discovered
• Phys.org: Chemists synthesize and characterize novel helically chiral oxonium ion with a stereogenic oxygen atom center

Catalytic enantioselective 6𝝿 photocyclization of acrylanilides.

Jones, B.; Solon, P.; Popescu, M.; Du, J-Y.; Paton, R.; Smith, M. J. Am. Chem. Soc. 2023, 145, 171–178

• ChemistryViews: Enantioselective Photocyclization of Acrylanilides

Halogenation of the 3-position of pyridines through Zincke imine intermediates.

Boyle, B. T.; Levy, J. N; de Lescure, L.; Paton. R. S.; McNally, A. Science 2022, 378, 773–779

• C&EN: 2 new syntheses lead to elusive pyridine compounds
• Science: Adding functions to pyridines

Site-Selective Photocatalytic Functionalization of Peptides and Proteins at Selenocysteine.

Dowman, L. J.; Kulkarni, S. S.; Alegre-Requena, J. V.; Giltrap, A. M., Norman, A. R.; Sharma, A.; Gallegos, L. C.; Welegedara, A. P.; Watson, E. E.; Van Raad, D.; Huhmann, S.; Proschogo, N.; Patel, K.; Larance, M.; Becker, C. F. W.; Mackay, J. P.; Lakhwani, G.; Huber, T.; Paton, R. S.; Payne, R. J. Nat. Commun. 2022, 13, 6885.

• Nature Chemistry: Shining light on diselenide bonds

Mechanistic Studies on (3 + 2) Cycloaddition Reactions of Azides to Nitroolefins: A Computational and Kinetic Study.

Kawamura, M. Y., Alegre-Requena, J. V., Barbosa, T. M.; Tormena, C. F.; Paton, R. S.; Ferreira, M. A. B, Chem. Eur. J. 2022, DOI: 10.1002/chem.202202294

Umpolung Synthesis of Pyridyl Ethers via Bi(V)-Mediated O‑Arylation of Pyridones.

Ruffell, K.; Gallegos. L. C.; Ling, K. B.; Paton, R. S.; Ball, L. T, Angew. Chem. Int. Ed. 2022, DOI: 10.1002/anie.202212873

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries.

Sowndarya, S. S. V.; Law, J.; Tripp, C.; Duplyakin, D.; Skordilis, E.; Biagioni, D.; Paton, R. S.; St. John, P. C. Nat. Mach. Intell. 2022, 7, 720–730

• Nature Reviews in Chemistry: Game changer for batteries
• Nature Machine Intelligence: Reinforcement learning supercharges redox flow batteries
• Tech Xplore: A molecular optimization framework to identify promising organic radicals for aqueous redox flow batteries

Expanding chemical space by para-C-H arylation of arenes.

Maiti, S.; Li, Y.; Sasmal, S.; Guin, S.; Bhattacharya, T.; Lahiri, G.K.; Paton, R. S.; Maiti, D. Nat. Commun. 2022, 13, 3963