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

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, in revision

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, in press. DOI: 10.1016/j.cej.2023.143346

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. in revision 2023

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, in revision.

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, DOI: 10.1021/jacs.3c01303

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. J. Am. Chem. Soc. 2023, 145, 171–178

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