The Paton Research Group

Predictive Computational Chemistry

Research in the Paton group is focussed 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.

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Data Driven Chemistry FI
Computer aided catalyst design
reaction mechanism

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Recent Publications

Fluorochemicals from fluorspar with a phosphate-enabled mechanochemical process bypassing HF.

Patel, C.; André-Joyaux, E.; Leitch, J. A.; Martínez de Irujo-Labalde, J.; Ibba, F.; Struijs, J.; Ellwanger, M. A.; Paton, R. S.; Browne, D. L.; Pupo, G.; Aldridge, S.; Hayward, M. A.; Gouverneur, V. Science 2023, 381302-306

Iridium-Catalyzed Asymmetric Difunctionalization of C–C σ-Bonds Enabled by Ring Strained Boronate Complexes.

Shen, H. C.; Popescu, M.V.; Wang, Z. S.; Lescure, L.;  Noble, A.; Paton, R. S.; Aggarwal. V. K. J. Am. Chem. Soc. 2023, 145, 16508–16516

Pd-Catalyzed Asymmetric Amination of Enamines: Expedient Synthesis of Structurally Diverse N–C Atropisomers.
Zhang, P.; Guo, C. Q.; Yao, W.; Lu, C. J.; Li, Y.; Paton, R. S.; Liu, R. R., ACS Catal. 2023, 13, 7680–7690
Harnessing triaryloxonium ions for aryne generation.

Smith, O.; Hindson, M.; Sreenithya, A.;  Tataru, V.; Paton, R. S.; Burton, J. W.; Smith, M. D. Nat. Synth. 2023, accepted

Experimental and computational studies of the production of 1,3-butadiene from bio-2,3-butanediol using silica-supported H3PO4 derivatives.

Alegre-Requena, J. V.; Hafenstine, G. R.; Huo, X.; Guan, Y.; Stunkel, J.; Baddour, F. G.; Unocic, K. A.; Klein, B. C.; Davis, R. E.; Paton, R. S.; Vardon, D. R.; Kim, S. Chem.Eng. 2023, 466. 143346

Exploring Cuneanes as Benzene Isosteres and Energetic Materials: Scope and Mechanistic Investigations into Regioselective Rear-rangements from Cubanes.

Son, J.Y.; Aikonen, S.; Morgan, N.; Harmata, A. S.; Sabatini, J. J.; Sausa, R.C.; Byrd, E. F. C.; Ess, D. H.; Paton, R. S.; Stephenson C. R. J. J. Am. Chem. Soc. 2023, 145, 16355–16364

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. J. Am. Chem. Soc. 2023, 145, 9708–9717

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. Angew. Chem Int. Ed. 2023, e202302418

AQME: Automated Quantum Mechanical Environments for Researchers and Educators.

Alegre-Requena, J. V.; Sowndarya, S. S. V.;Paton, R. S. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2023, e1663

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

Catalytic enantioselective 6𝝿 photocyclization of acrylanilides.

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