The Paton Research Group

Computational Organic Chemistry

Research in the Paton group is focused 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.

paton lab logo

Research

Data Driven Chemistry FI

Data-Driven Chemistry

Computer aided catalyst design

Catalyst Discovery and Design

reaction mechanism

Reaction Mechanism and Selectivity

Lab Photos

Recent Publications

Enantioconvergent Nucleophilic Substitution of Alkyl Halides with Potassium Fluoride via Synergistic Phase-Transfer Catalysis.

Dooley, C.; Ibba, F.; Botlik, B.; Goult, C.; Gao, Y.; Lister, A.; Paton, R. S.; Lloyd-Jones, G. C.; Gouverneur, V. Nat. Catal. 2024, in revision.

Enantioconvergent Cross-Nucleophile Coupling: Cu-Catalyzed Deborylative Cyanation.

Vu, J.; Haug, G. C.; Zhao, C.; Chang, C. J.; Paton, R. S.; Dong, Y. Angew. Chem. Int. Ed. 2024, DOI: https://doi.org/10.1002/anie.202408745

Modular synthesis of aryl amines from 3-alkynyl-2-pyrones.

Gardner, K. E.; de Lescure, L.; Hardy, M. A.; Tan, J.; Sigman, M. S.; Paton, R. S.; Sarpong, R. S. Chem. Sci. 2024, advance article

Platinum-Catalyzed Regio- and Enantioselective Diboration of Unactivated Alkenes with (pin)B−B(dan).

Fang, H.; Manoj, N.; Popescu, M. V.; Noble, A.; Paton, R. S.; Aggarwal, V. K. Angew. Chem. Int. Ed. 2024, DOI: 10.1002/anie.202413504

Ligand-Controlled Orthogonal Selectivity between δ and γ Positions of Long-Chain Picolinamides.

Sinha, S. K.; Goswami, N.; Li, Y.; Maji, S.; Raja, D.; Sarala, A. S.; Guin, S.; Paton, R. S.; Maiti, D. ACS Catalysis 2024, DOI: 10.1021/acscatal.4c03126

Organocatalyzed Carbonylation of Alkyl Halides Driven by Visible Light.

Liu, X.; Portela, B. S.; Wiedenbeck, A.; Chrisman, C. H.; Paton, R. S.; Miyake, G. M. Angew. Chem. Int. Ed. 2024, e202410928