Publications
Submitted
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Photooxidation of Polyolefin to Produce Materials with In-chain Ketones.
Liu, X.; Hu, Z.; Portela, B. S.; Rettner, E. M.; Pineda, A.; Miscall, J.; Rorrer, N. A.; Krummel, A. T.; Paton, R. S.; Miyake, G. M. submitted 2024
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Molecular Complexity-Inspired Synthetic Strategies Toward the Calyciphylline A-type Daphniphyllum Alkaloids Himalensine A and Daphenylline.
Wright, B. A.; Okada, T.; Regni, A.; Luchini, G.; Sowndarya, S. V. S.; Chaisan, N.; Kölbl, S.; Kim, S. F.; Paton, R. S.; Sarpong, R. submitted 2024
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Highly Stereoselective Approaches to α,α’-cis- and trans-THFs via Stereodivergent Intramolecular Amide Enolate Alkylation: Greatly Improved Total Synthesis of (+)-Itomanallene A.
Jang; H.; Park; H.; Pérez-Soto; R.; Kwak, S. Y.; Shin, I.; Paton, R. S.; Kim, S.; Lee, D.; Kim, H. submitted 2024
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Selective Ni-Catalyzed Cross-Electrophile Coupling of Heteroaryl Chlorides and Aryl Bromides at 1:1 Substrate Ratio.
Su, Z-.M.; Poole, D. L.; Rafiee, M.; Paton, R. S.; Weix, D. J.; Stahl, S. J. submitted 2024, DOI: https://chemrxiv.org/engage/chemrxiv/article-details/66e98b63cec5d6c142572268
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Fluorochemicals from PFAS via a Phosphate-enabled Mechanochemical Process.
Yang, L.; Chen, Z.; Goult, C. A.; Tan, J.; Schlatzer, T.; Paton, R. S.; Gouverneur, V. submitted 2024
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Reductively Induced Aryl Transmetalation: An Alternative Catalytically Relevant Ni-Catalyzed Biaryl Coupling Mechanism.
Romero-Arenas, A.; Popescu, M. V.; Goetz, M. K.; Sanders, K. M.; Guzei, I. A.; Rafiee, M.; Weix, D. J.; Paton, R. S.; Stahl, S. S. submitted 2024, DOI: 10.26434/chemrxiv-2024-000fk
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Rapid Prediction of Conformationally-Dependent DFT-Level Descriptors using Graph Neural Networks for Carboxylic Acids and Alkyl Amines.
Haas, B. C.; Hardy, M. A.; Sowndarya S. V., S.; Adams, K.; Coley, C. W.; Paton, R. S.; Sigman, M. S. in revision 2024, DOI: 10.26434/chemrxiv-2024-m5bpn
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Synthesis and properties of allylic, benzylic, propargylic and allenylic oxonium ions.
Chan, H. S. S.; Li, Y.; Sutro, J. L.; Brown, D. S.; Paton, R. S.; Burton, J. W. ChemRxiv 2023
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An energy transfer mediated 4π spirocyclization intercepts the Staudinger beta-lactam synthesis.
Popescu, M. V.; Parker, N. A.; Jia, Z.; Solon, P.; Alegre-Requena, J. V.; Paton, R. S.; Smith, M. D. ChemRxiv 2023
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A radical–polar crossover approach to complex nitrogen heterocycles via the triplet state.
Lockhart, Z.; Popescu, M. V.; Alegre-Requena, J. V.; Ahuja, J.; Paton, R. S.; Smith. M. D. ChemRxiv, 2023
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C‒F bond activation by an organic photoredox catalyst.
Liu, X.; Green, A.; Pompetti, N. F.; Sau, A.; Li, Y.; Zhao, Y.; Paton, R. S.; Damrauer, N. H; Miyake, G. M, in revision, 2023
2024
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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.
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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
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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
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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
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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
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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
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Combined Synthetic, Spectroscopic, and Computational Insights Into a General Method for Photosensitized Alkene Aziridination.
Meyer, A. R.; Popescu, M. V.; Sau, A.; Damrauer, N. H.; Paton, R. S.; Yoon, T. P. ACS Catal. 2024, 14, 12310–12317
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Dynamic Vertical Triplet Energies: A metric for predicting triplet energy transfer.
Popescu, M. V.; Paton, R. S. Chem 2024, DOI: 10.1016/j.chempr.2024.07.001
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Late-Stage “Benzenoid-to-Troponoid” Skeletal Modification of the Cephalotanes: Total Synthesis of Harringtonolide and Computational Analysis.
Wiesler, S.; Sennari, G.; Popescu, M. P.; Gardner, K. E.; Aida, K., Paton, R. S.; Sarpong. R. Nat. Commun. 2024, 15, 4125
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A Deconstruction-Reconstruction Strategy for Pyrimidine Diversification.
Uhlenbruck, B. J. H.; Josephitis, C. M.; Lescure, L.; Paton, R. S.; McNally, A. Nature 2024, 631, 87–93
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Radical Chlorination of Non-Resonant Heterobenzylic C‒H Bonds and High-Throughput Diversification of Heterocycles.
Golden, D. L.; Flynn, K. M.; Aikonen, S.; Kalyani, D.; Krska, S. W.; Paton, R. S.; Stahl, S. S. Chem. 2024, 10, 1593-1605
- Neglected no longer: Selective C–H activation of the non-resonant C3 benzylic position of pyridine
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Predicting Lewis Acidity: Machine Learning the Fluoride Ion Affinity of p-Block Atom-based Molecules.
Sigmund, L. M.; Sowndarya, S. S. V.; Albers, A.; Erdmann, P.; Paton, R. S.; Greb, L. Angew. Chem. Int. Ed. 2024, DOI: 10.1002/anie.202401084
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Mechanistic Investigation Reveals a Perylene-like Closed Shell Super-Photoreductant.
Sau, A.; Pompetti, N. F.; Green, A.; Popescu, M. V.; Paton, R. S.; Miyake, G. M.; Damrauer, N. H. ACS Catal. 2024, 14, 2252–2263
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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. 2024, 3, 58–66
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Bottom-Up Atomistic Descriptions of Top-Down Macroscopic Measurements: Computational Benchmarks for Hammett Electronic Parameters.
Luchini, G.; Paton, R. S. ACS Phys. Chem. Au. 2024, 4, 259–267
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Designing solvent systems in chemical processes using self-evolving solubility databases and graph neural networks.
Kim, Y.; Jung, H.; Kumar, S.; Claiborne, A.; Paton, R. S; Kim, S. Chem. Sci. 2024, 15, 923–939
2023
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The catalytic effects of active site conformational change in the allosteric activation of imidazole glycerol phosphate synthase.
Klem, H.; Alegre-Requena, J. V.; Paton, R. S. ACS Catal. 2023, 13, 16249–16257.
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Expansion of Bond Dissociation Prediction with Machine Learning to Medicinally and Environmentally Relevant Chemical Space.
Sowndarya, S. S. V.; Kim, K.; Kim, S.; St. John, P. C.; Paton, R. S. Digit. Discov. 2023, 2, 1900-1910.
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Electrochemical Modification of Polypeptides at Selenocysteine.
Mackay, A. G.; Maxwell, J. W. C.; Bedding, M. J.; Kulkarni, S. S.; Byrne, S. A.; Kambanis, L.; Popescu, M. V.; Paton, R. S.; Malins, L.R.; Ashhurst, A. S.; Corcilius, L.; Payne, R. J. Angew. Chem. Int. Ed. 2023, 62, e202313037.
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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, 381, 302-306
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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
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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
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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
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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
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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
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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
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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
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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
2022
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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
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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
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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
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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
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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
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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
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Mechanistic Studies Yield Improved Protocols for Base-Catalyzed anti-Markovnikov Alcohol Addition Reactions.
Luo, C.; Alegre-Requena, J. V.; Sujansky, S. J.; Pajk, S.; Gallegos, L. C.; Paton, R. S.; Bandar, J. S. J. Am. Chem. Soc. 2022, 144, 9586–9596
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[18F]Difluorocarbene for Positron Emission Tomography.
Sap, J. B. S.; Meyer, C. F.; Ford, J.; Straathof, N. J. W.; Dürr, A. B.; Lelos, M. J.; Paisey, S. J.; Mollner, T. A.; Hell, S. A.; Trabanco, A.; Genicot, C.; am Ende, C. W.; Paton, R. S.; Tredwell, M.; Gouverneur, V. Nature 2022, 606, 102–108.
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Asymmetric Azidation under Hydrogen Bonding Phase-Transfer Catalysis: A Combined Experimental and Computational Study.
Wang, J.; Horwitz, M.; Dürr, A.; Ibba, F.; Pupo, G.; Gao, Y.; Ricci, P.; Christensen, K.; Pathak, T.; Claridge, T. W.; Lloyd-Jones, G.; Paton, R. S.; Gouverneur, V. J. Am. Chem. Soc. 2022, 144, 4572–4584
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Reading and Erasing of the Phosphonium Analogue of Trimethyllysine by Epigenetic Proteins.
Kamps, J. J. A. G.; Belle, R.; Poater, J.; Kumar, K.; Pieters, B. J. G. E.; Salah, E.; Brown, T.; Claridge, T. D. W.; Paton, R. S.; Bickelhaupt, F. M.; Kawamura, A.; Schofield, C. J.; Mecinović, J. Commun. Chem. 2022, 5, 27
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Homologation of Electron-Rich Benzyl Bromide Derivatives via Diazo C–C Bond Insertion.
Modak, A.; Alegre-Requena, J. V.; Lescure, L.; Rynders, K. J.; Paton, R. S.; Race, N. J. Am. Chem. Soc. 2022, 144, 86–92 -
Modeling catalysis in allosteric enzymes: Capturing conformational consequences.
Klem, H.; McCullagh, M.; Paton, R. S. Top. Catal. 2022, 65, 165–186
2021
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A Quantitative Metric for Organic Radical Persistence Using Thermodynamic and Kinetic Features.
Sowndarya, S. S. V.; St. John, P. C.; Paton, R. S.Chem. Sci. 2021, 12, 13158-13166.
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Real-time Prediction of 1H and 13C Chemical Shifts with DFT accuracy using a 3D Graph Neural Network.
Guan, Y.; Sowndarya, S. S. V.; Gallegos, L. C.; St. John, P. C.; Paton, R. S. Chem. Sci. 2021, 12, 12012-12026.
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Controlling Intramolecular Interactions in the Design of Selective, High-Affinity, Ligands for the CREBBP Bromodomain.
Brand, M.; Clayton, J.; Moroglu, M. ; Schiedel, M.; Picaud, S.; Bluck, J. P.; Skwarska,A.; Chan, A. K. N.; Laurin, C. M. C.; Scorah, A. R.; See, L.; Rooney, T. P. C.; Fedorov, O.; Perell, G.; Cortopassi, W. A.; Christensen, K. E.; Cooper, R. I.; Paton, R. S.; Pomerantz, W. C. K.; Biggin, P. C.; Hammond, E. M.; Filippakopoulos, P.; Conway, S. J. J. Med. Chem. 2021, 64, 10102–10123
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Reactions of NO3 with Aromatic Aldehydes: Gas phase Kinetics and Insights into the Mechanism of the reaction.
Ren,Y.; Zhou, L.; Mellouki, A.; Daele, V.; Idir, M.; Brown, S.; Rusic, B.; Paton, R. S.; Ravishankara, A. R. Atmos. Chem. Phys. 2021, 21, 13537–13551.
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Phosphorus-Mediated sp2-sp3 Couplings for Selective C–H Fluoroalkylation of Complex Azines. Zhang, X.; Nottingham, K. G.; Patel, C.; Alegre-Requena, J. V.; Levy, J. N.; Paton, R. S.; McNally, A. Nature 2021, 594, 217–222.
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Mechanistic Investigation of Rh (I)-Catalyzed Asymmetric Suzuki-Miyaura Coupling with Racemic Allyl Halides.
van Dijk, L.; Ardkhean, R.; Sidera, M.; Karabiyikoglu, S.; Sari, O.; Claridge, T. D. W.; Paton, R. S.; Fletcher, S. P. Nat. Catal. 2021, 4, 284–292
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Importance of Engineered and Learned Molecular Representations in Predicting Organic Reactivity, Selectivity, and Chemical Properties.
Gallegos, L. C.; Luchini, G.; St. John, P. C.; Kim, S.; Paton, R. S. Acc. Chem. Res. 2021, 54, 827–836
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Asymmetric Total Synthesis and Determination of the Absolute Configuration of (+)-Srilankenyne via Sequence-sensitive Halogenations Guided by Conformational Analysis.
Jang, H.; Kwak, S. Y.; Lee, D.; Alegre-Requena, J. V.; Kim, H.; Paton, R. S.; Kim, D. Org. Lett. 2021, 23, 1321–1326
2020
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An Alkyne Linchpin Strategy for Drug: Pharmacophore Conjugation: Experimental and Computational Realization of a meta-Selective Inverse Sonogashira Coupling.
Porey, S.; Zhang, X.; Bhowmick, S.; Singh, V. K.; Guin, S.; Paton, R. S.; Maiti, D. J. Am. Chem. Soc. 2020, 142, 3762–3774
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BIMP Catalyzed 1,3‐Prototropic Shift for the Highly Enantioselective Synthesis of Conjugated Cyclohexenones.
Golec, J. C.; Carter, E. M.; Ward, J. W.; Whittingham, W. G.; Simón, L.; Paton, R. S.; Dixon, D. J. Angew. Chem. Int. Ed. 2020, 59, 17417–17422
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Cofactor-independent pinacolase directs non-Diels-Alderase biogenesis of the Brevianamides.
Ye, Y.; Du, L.; Zhang, X.; Newmister, S. A.; McCauley, M.; Alegre-Requena, J. V.; Zhang W.; Mu, S.; Minami, A.; Fraley, A. E.; Adrover-Castellano, M. L.; Carney, N.; Shende, V. K.; Oikawa, H.; Kato H.; Tsukamoto, S.; Paton, R. S.; Williams R. M.; , Sherman, D. H.; Li, S. Nat. Catal. 2020, 3, 497–506
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Comparison of Molecular Recognition of Trimethyllysine and Trimethylthialysine by Epigenetic Reader Proteins.
Hintzen, J. C. J.; Poater, J.; Kumar, K.; Al Temimi, A. H. K.; Pieters, B. J. G. E.; Paton, R. S.; Bickelhaupt, F. M.; Mecinović, J. Molecules 2020, 25, 1918
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Effects of substituents X and Y on the NMR chemical shifts of 2-(4-X phenyl)-5-Y pyrimidines.
Yuan, H.; Chen, P.-W.; Li, M.-Y.; Zhang, Y.; Peng, Z.-W.; Liu, W.; Paton, R. S.; Cao, C. J. Mol. Struct. 2020, 1204, 127489
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Elucidating the chemical pathways responsible for the sooting tendency of 1 and 2- phenylethanol.
Etz, B. D.; Fioroni, G. M.; Messerly, R. A.; Rahimi, M. J.; St. John, P. C.; Robichaud, D. J.; Christensen, E. D.; Beekley, B. P.; McEnally, C. S.; Pfefferle, L. D.; Xuan, Y.; Vyas, S.; Paton, R. S.; McCormick, R. L.; Kim, S. Combust. Inst. 2020
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Enantiomerically enriched tetrahydropyridine allyl chlorides.
Karabiyikoglu S. I.; Brethomé, A. V.; Palacin, T.; Paton, R. S.; Fletcher, S. P. Chem. Sci. 2020, 11, 4125-4130
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GoodVibes: automated thermochemistry for heterogeneous computational chemistry data.
Luchini, G.; Alegre-Requena, J. V.; Funes-Ardoiz, I.; Paton, R. S. F1000Research 2020, 9, 291
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Hydrogen Bonding Phase-Transfer Catalysis with Ionic Reactants: Enantioselective Synthesis of beta-Fluoroamines.
Roagna, G.; Ascough, D. M. H.; Ibba, F.; Fontana, A.; Christensen, K. E.; Misale, A.; Trabanco, A. A.; Paton, R. S.; Pupo, G.; Gouverneur. V. J. Am. Chem. Soc. 2020, 142, 14045–14051
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Mechanism of biomolecular recognition of trimethyllysine by the fluorinated aromatic cage of KDM5A PHD3 finger.
Pieters, B. J. G. E., Wuts, M. H. M., Poater, J.; Kumar, K.; White, P. B.; Kamps, J. J. A. G.; Sherman, W; Pruijn, G. J. M.; Paton, R. S.; Beuming, T.; Bickelhaupt, F. M.; Mecinović, J. Commun. Chem. 2020, 3, 69
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Prediction of homolytic bond dissociation enthalpies for organic molecules at near chemical accuracy with sub-second computational cost.
St John, P.; Guan, Y.; Kim, Y.; Kim, S.; Paton, R. S. Nat. Commun. 2020, 11, 2328
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Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules.
St John, P.; Guan, Y.; Kim, Y.; Etz, B. D.; Kim, S.; Paton, R. S. Scientific Data 2020, 7, 244
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Selective Halogenation Using Designed Phosphine Reagents.
Levy, J. N.; Alegre-Requena, J. V.; Liu, R.; Paton, R. S.; McNally, A. J. Am. Chem. Soc. 2020, 142, 11295–11305
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Stereoretention in styrene heterodimerisation promoted by one-electron oxidants.
Zhang, X.; Paton, R. S. Chem. Sci. 2020, 11, 9309–9324
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Unconventional Reactivity of Ethynylbenziodoxolone (EBX) Reagents and Thiols: Scope and Mechanism.
Liu, B. Alegre-Requena, J. V.; Paton, R. S.; Miyake, G. Chem. Eur. J. 2020, 26, 2386–2394
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Visible light mediated heterocycle functionalization via a geometrically interrupted [2+2] cycloaddition.
Popescu, M. V.; Mekereeya, A.; Alegre-Requena, J. V.; Paton, R. S.; Smith, M. D. Angew Chem. Int. Ed. 2020, 59, 23020–23024
2019
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A Pyridine-Pyridine Cross-Coupling Reaction via Dearomatized Radical Intermediates.
Koniarczyk, J. L.; Greenwood, J. W.; Alegre-Requena, J. V.; Paton, R. S.; McNally, A. Angew. Chem. Int. Ed. 2019, 58, 14882–14886
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Biosynthesis of Providencin: Understanding Photochemical Cyclobutane Formation with Density Functional Theory.
Tang, B.; Paton, R. S. Org. Lett. 2019, 21, 1243–1247
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Conformational Effects on Physical-Organic Descriptors – the Case of Sterimol Steric Parameters.
Brethomé, A. V.; Fletcher, S. P.; Paton, R. S. ACS Catal. 2019, 9, 2313–2323
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Data-Mining the Diaryl (Thio) Urea Conformational Landscape: Understanding the Contrasting Behavior of Ureas and Thioureas with Quantum Chemistry.
Luchini, G.; Ascough, D. M. H.; Alegre-Requena, J. V.; Gouverneur, V.; Paton, R. S. Tetrahedron (invited contribution) 2019, 75, 697–702
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Enantioselective Rhodium-Catalysed Insertion of Trifluorodiazoethanes into Tin Hydrides.
Hyde, S.; Veliks, J.; Ascough, D. M. H.; Szpera, R.; Paton, R. S.; Gouverneur, V. Tetrahedron (invited contribution) 2019, 75, 17-25
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Frontier Molecular Orbital Effects Control the Hole-Catalyzed Racemization of Atropisomeric Biaryls.
Tan, J.; Paton, R. S. Chem. Sci. 2019, 10, 2285-2289
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Fungal Indole Alkaloid Biogenesis through Evolution of a Bifunctional Reductase/Diels-Alderase.
Dan, Q.; Newmister, S. A.; Klas, K. R.; Fraley, A. E.; McAfoos, T. J.; Somoza, A. D.; Sunderhaus, J. D.; Ye, Y.; Shende, V. V.; Yu, F.; Sanders, J. N.; Brown, W. C.; Zhao, L.; Paton, R. S.; Houk, K. N.; Smith, J. L.; Sherman, D. H.; Williams, R. M. Nat. Chem. 2019, 11, 972–980
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Hydrogen Bond Enabled Dynamic Kinetic Resolution of Axially Chiral Amides Mediated by a Chiral Counterion.
Fugard, A.; Lahdenperä, A.; Mekareeya, A.; Tan, J.; Paton, R. S.; Smith, M. D. Angew. Chem. Int. Ed. 2019, 58, 2795-2798
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Hydrogen Bonding Phase-Transfer Catalysis with Potassium Fluoride: Enantioselective Synthesis of Beta-Fluoroamines.
Hydrogen Bonding Phase-Transfer Catalysis with Potassium Fluoride: Enantioselective Synthesis of Beta-Fluoroamines. Pupo, G.; Vicini, A. C. Ascough, D. M. H.; Ibba, F.; Christensen, K. E.; Thompson, A. L.; Brown, J. M.; Paton, R. S.; Gouverneur, V. J. Am. Chem. Soc. 2019, 141, 2878–2883
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Hydrogen-Bond Dependent Conformational Switching: a Computational Challenge from Experimental Thermochemistry.
Luccarelli, J.; Paton, R. S. J. Org. Chem. 2019, 84, 613–621
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Iterative Arylation of Amino Acids and Aliphatic Amines Via Delta-C(Sp3)−H Activation: Experimental and Computational Exploration.
Guin, S.; Dolui, P.; Zhang, X.; Paul, S.; Singh, V. K.; Pradhan, S.; Chandrashekar, H. B.; Anjana, S. S.; Paton, R. S.; Maiti, D.Angew. Chem. Int. Ed. 2019, 131, 5689–5694
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Non‐Hydrolytic Beta‐Lactam Antibiotic Fragmentation by L,D‐Transpeptidases and Serine B‐Lactamase Cysteine Variants.
Lohans, C. T.; Chan, H. T. H.; Malla, T. R. Kumar, K.; Kamps, J. J. A. G.; McArdle, D. J. B.; van Groesen, E.; de Munnik, M.; Tooke, C. L.; Spencer, J.; Paton, R. S. Brem, J.; Schofield, C. J. Angew. Chem. Int. Ed. 2019, 131, 2012–2016
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Palladium-Catalyzed Directed Meta-Selective C−H Allylation of Arenes: Unactivated Internal Olefins as Allyl Surrogates.
Achar, T. K.; Zhang, X.; Mondal, R.; Shanavas, M. S.; Maity, S.; Paul, N.; Paton, R. S.; Maiti, D. Angew. Chem. Int. Ed. 2019, 58, 10353–10360
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Retooling Asymmetric Conjugate Additions for Sterically Demanding Substrates with an Iterative Data-Driven Approach.
Brethomé, A. V.; Paton, R. S.; Fletcher, S. P. ACS Catal. 2019, 9, 7179–7187
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Structure Determination of a Chloroenyne from Laurencia Majuscula Using Computational Methods and Total Synthesis.
Shepherd, E. D.; Dyson, B. S.; Hak, W. E.; Nguyen, Q. N. N.; Lee, M.; Kim, M. J.; Sohn, T.-I.; Kim, D.; Burton, J. W.; Paton, R. S. J. Org. Chem. 2019, 84, 4971–4991
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Synthesis, Characterization, and Reactivity of Complex Tricyclic Oxonium Ions, Proposed Intermediates in Natural Product Biosynthesis.
Chan, H. S. S.; Nguyen, Q. N. N.; Paton, R. S.; Burton, J. W. J. Am. Chem. Soc. 2019, 141, 15951–15962
2018
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A New Mechanism for Beta-Lactamases: Class D Enzymes Degrade 1-Beta-Methyl Carbapenems via Lactone Formation.
Lohans, C. T.; van Groesen, E.; Brem, J.; Kumar, K.; Paton, R. S.; Schofield, C. J. Angew. Chem. Int. Ed. 2018, 57, 1282–1285
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Asymmetric Nucleophilic Fluorination Under Hydrogen Bonding Phase Transfer Catalysis.
Pupo, G.; Ibba, F.; Ascough, D. M. H.; Vicini, A. C.; Ricci, P.; Christensen, K.; Morphy, J. R.; Brown, J. M.; Paton, R. S.; Gouverneur, V. Science 2018, 360, 638–642
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Asymmetric Total Syntheses and Structure Confirmation of Chlorofucins and Bromofucins.
Kim, B.; Sohn, T.; Kim, D.; Paton, R. S. Chem. Eur. J. 2018, 24, 2634–2642
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Asymmetric Total Synthesis and Structure Confirmation of (+)-(3e)-Isolaurefucin Methyl Ether.
Sohn, T.-I.; Kim, B.; Kim, D.; Paton, R. S. Heterocycles 2018, 97, 179–191
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Bifunctional Iminophosphorane Catalysed Enantioselective Sulfa-Michael Addition of Alkyl Thiols to Alkenyl Benzimidazoles.
Formica, M.; Sorin, G.; Farley, A. J. M.; Diaz, J.; Paton, R. S.; Dixon, D. J. Chem. Sci. 2018, 9, 6969–6974
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Catalytic Enantio‐and Diastereoselective Mannich Addition of TosMIC To Ketimines.
Franchino, A. Chapman, J.; Funes-Ardoiz, I.; Paton, R. S.; Dixon, D. J. Chem. Eur. J. 2018, 24, 17660–17664
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Cation–Pi Interactions in Protein-Ligand Binding: Theory and Data-Mining Reveal Different Roles for Lysine and Arginine.
Kumar, K.; Woo, S. M.; Siu, T.; Cortopassi, W. A.; Duarte, F.; Paton, R. S. Chem. Sci. 2018, 9, 2655–2665
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Direct Sulfonylation of Anilines Mediated by Visible Light.
Johnson, T. C.; Elbert, B. L.; Farley, A. J. M.; Gorman, T. W.; Genicot, C.; Lallemand, B.; Pasau, P.; Flasz, J.; Castro, J. L.; MacCoss, M.; Dixon, D. J.; Paton, R. S.; Schofield, C. J.; Smith, M. D.; Willis, M. C. Chem. Sci. 2018, 9, 629–633
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Dynamic Intermediates in the Radical Cation Diels-Alder Cycloaddition: Lifetime and Suprafacial Stereoselectivity.
Tan, J.; Hirvonen, V.; Paton, R. S. Org. Lett. 2018, 20, 2821–2825
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Experimental and Theoretical Insight into the Soot Tendencies of the Methylcyclohexene Isomers.
Kim, S.; Fiorinia, M. Park, J.-W.; Robichaud, D. J.; Dhrubajyoti, D. D.; St. John, P. C.; Lu, T.; McEnally, C.; Pfefferle, L. D.; Paton, R. S.; Foust, T. D.; McCormick, R. L. Proc. Combust. Inst. 2019, 37, 1083–1090
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Experimental and Theoretical Study of Oxidative Stability of Alkylated Furans Used as Gasoline Blend Components.
Christensen, E.; Fioroni, G. M.; Kim, S.; Fouts, L.; Gjersing, E.; Paton, R. S.; McCormick, R. Fuel 2018, 212, 576–585
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Formation of quaternary centres by copper catalysed asymmetric conjugate addition to β-substituted cyclopentenones with the aid of a quantitative structure–selectivity relationship.
Ardkhean, R.; Mortimore, M.; Paton, R. S.; Fletcher. S. P. Chem. Sci. 2018, 9, 2628–2632
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Heterobiaryl Synthesis by Contractive C–C Coupling Via P(V) Intermediates.
Hilton, M. C.; Zhang, X.; Boyle, B. T.; Alegre-Requena, J. V.; Paton, R. S.; McNally, A. Science 2018, 62, 799–804
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Post-Translational Site-Selective Protein Alpha-Deuteration.
Galan, S. R. G.; Wickens, J. R.; Dadova, J.; Ng, W.-L.; Zhang, X.; Simion, R. A.; Quinlan, R.; Pires, E.; Paton, R. S.; Caddick, S.; Chudasama, V.; Davis, B. G. Nat. Chem. Biol. 2018, 14, 955–963
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Recognition of Shorter and Longer Trimethyllysine Analogues by Epigenetic Reader Proteins.
Al Temimi, A. H. K.; Belle, R.; Kumar, K.; Poater, J.; Betlem, P.; Pieters, B. J. G. E.; Paton, R. S.; Bickelhaupt, F. M.; Mecinović, J. Chem. Commun. 2018, 54, 2409–2412
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Selectivity in Transition Metal-Catalyzed Cyclizations: Insights from Experiment and Theory.
Anderson, E. A.; Paton, R. S. CHIMIA 2018, 72, 614–620
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Stereospecific 1,3-H Transfer of Indenols Proceeds Via Persistent Ion-Pairs Anchored by NH−Pi Interactions.
Ascough, D. M. H.; Duarte, F.; Paton, R. S. J. Am. Chem. Soc. 2018, 140, 16740–16748
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The True Catalyst Revealed: the Intervention of Chiral Ca and Mg Phosphates in Brønsted Acid Promoted Asymmetric Mannich Reactions.
Simón, L.; Paton, R. S. J. Am. Chem. Soc. 2018, 140, 5412–5420
2017
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Adenosine Monophosphate Binding Stabilizes the KTN Domain of the Shewanella Denitrificans Kef Potassium Efflux System.
Pliotas, C.; Grayer, S. C.; Ekkerman, S.; Chan, A. K. N.; Healy, J.; Marius, P.; Bartlett, W.; Khan, A.; Cortopassi, W. A.; Chandler, S. A.; Rasmussen, T.; Benesch, J. L. P.; Paton, R. S.; Claridge, T. D. W.; Miller, S.; Booth, I. R.; Naismith, J. H.; Conway, S. J. Biochemistry 2017, 56, 4219–4234
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Asymmetric Induction in C-Alkylation of Tropane-Derived Enamines: Congruence Between Computation and Experiment.
Li, Y.; Jackson, K. E.; Charlton, A.; Le Neve-Foster, B.; Khurshid, A.; Rudy, H.-K. A.; Thompson, A. L.; Paton, R. S.; Hodgson, D. M. J. Org. Chem. 2017, 82, 10479–10488
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C−H Cyanation of 6-Ring N-Containing Heteroaromatics.
Elbert, B. L.; Farley, Gorman, T. W.; Johnson, T. C.; Genicot, C.; Lallemand, B.; Pasau, P.; Flasz, J.; Castro, J. L.; MacCoss, M.; Paton, R. S.; Schofield, C. J.; Smith, M. D.; Willis, M. C.; Dixon, D. J. Chem. Eur. J. 2017, 23, 14733–14737
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Construction of 6,10-Syn- and Anti-2,5-Dioxabicyclo[2.2.1]Heptane Skeletons via Oxonium Ion Formation-Fragmentation: Prediction of Structure of (E)-Ocellenyne by NMR Calculation.
Jeong, D.; Sohn, T.-I.; Kim, J. Y.; Kim, G.; Kim, D.; Paton, R. S. Org. Lett. 2017, 19, 6252–6255
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Correlating Reactivity and Selectivity to Cyclopentadienyl Ligand Properties in Rh(III)-Catalyzed C−H Activation Reactions — An Experimental and Computational Study.
Piou, T.; Romanov-Michailidis, F.; Romanova-Michaelides, M.; Jackson, K. E.; Semakul, N.; Taggart, T. D.; Newell, B. S.; Rithner, C. D.; Paton, R. S.; Rovis, T. J. Am. Chem. Soc. 2017, 39, 1296–1310
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Detailed Mechanistic Studies on Palladium-Catalyzed Selective C−H Olefination With Aliphatic Alkenes − a Significant Influence of Proton Shuttling.
Deb, A.; Hazra, A.; Peng, Q.; Paton, R. S.; Maiti, D. J. Am. Chem. Soc. 2017, 139, 763–775
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Divergent Photocyclization/1,4-Sigmatropic Rearrangements for the Synthesis of Sesquiterpenoid Derivatives.
Gorobets, E.; Wong, N. E.; Paton, R. S.; Derksen, D. J. Org. Lett. 2017, 19, 484–487
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Dual Gold‐Catalyzed Three‐Component Reaction: Efficient Synthesis of Indene‐Fused Esters.
Yu, C.; Ma, X.; Chen, B.; Tang, B.; Paton, R. S.; Zhang, G. Eur. J. Org. Chem. 2017, 11, 1561–1565
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Enantioselective Conjugate Addition Catalyzed by a Copper-Phosphoramidite Complex: Computational and Experimental Exploration of Asymmetric Induction.
Ardkhean, R.; Roth, P. M. C.; Maksymowicz, R. M.; Curran, A.; Peng, Q.; Paton, R. S.; Fletcher, S. P. ACS Catal. 2017, 7, 6729–6737
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Enantioselective Silver and Amine Cocatalyzed Desymmetrizing Cycloisomerization of Alkyne-Linked Cyclohexanones.
Manzano, R.; Datta, S.; Paton, R. S.; Dixon, D. J. Angew. Chem. Int. Ed. 2017, 56, 5834–5838
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Heptamethyl Indenyl (Ind) Enables Diastereoselective Benzamidation of Cyclopropenes via Rh(III)-Catalyzed C−H Activation.
Semakul, N.; Jackson, K. E.; Paton, R. S.; Rovis, T. Chem. Sci. 2017, 8, 1015–1020.
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Investigating D-Lysine Stereochemistry for Epigenetic Methylation, Demethylation and Recognition.
Belle, R.; Al Temimi, A. H. K.; Kumar, K.; Pieters, B. J. G. E.; Dunford, J.; Tumber, A.; Johansson, C.; Brown, T.; Schofield, C. J.; Hopkinson, R. J.; Paton, R. S.; Kawamura, A.; Mecinović, J. Chem. Commun. 2017, 53, 13264–13267
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Mechanistic Insight into Palladium-Catalyzed Cycloisomerization: a Combined Experimental and Theoretical Study.
Mekareeya, A.; Walker, P. R.; Couce-Rios, A.; Campbell, C. D.; Steven, A.; Paton, R. S.; Anderson, E. A. J. Am. Chem. Soc. 2017, 139, 10104–10114
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Molecular Recognition in Asymmetric Counteranion Catalysis: Understanding Chiral Phosphate-Mediated Desymmetrization.
Duarte, F.; Paton, R. S. J. Am. Chem. Soc. 2017, 139, 8886–8896
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Phosphazene Catalyzed Addition to Electron-Deficient Alkynes: the Importance of Nonlinear Allenyl Intermediates Upon Stereoselectivity.
Simón, L.; Paton, R. S. J. Org. Chem. 2017, 82, 3855–3863
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Structural and Stereoelectronic Insights into Oxygenase Catalyzed Formation of Ethylene from 2-Oxoglutarate.
Zhang, Z.; Smart, T. J.; Choi, H.; Hardy, F.; Lohans, C. T.; Abboud, M. I.; Richardson, M. S. W.; Paton, R. S.; McDonough, M. A.; Schofield, C. J. Proc. Nat. Acad. Sci. 2017, 4667–4672
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Total Synthesis of (−)-Himalensine A.
Shi, H.; Michaelides, I.; Darses, B.; Jakubec, P.; Nguyen, Q. N.; Paton, R. S.; Dixon, D. J. J. Am. Chem. Soc. 2017, 139, 17755–17758
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Visible Light Photocatalysis of 6 Pi-Heterocyclization.
Münster, N.; Parker, N. A.; van Dijk, L.; Paton, R. S.; Smith, M. D. Angew. Chem. Int. Ed. 2017, 56, 9468–9472
2016
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A Counterion-Directed Approach to the Diels-Alder Paradigm: Cascade Synthesis of Tricyclic Fused Cyclopropanes.
Kiss, E.; Campbell, C. D.; Driver, R. W.; Jolliffe, J. D.; Lang, R.; Sergieiva, T.; Okovytyy, S.; Paton, R. S.; Smith, M. D. Angew. Chem. Int. Ed. 2016, 55, 13813–13817
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Catalytic Control in Cyclizations: from Computational Mechanistic Understanding to Selectivity Prediction.
Peng, Q.; Paton, R. S. Acc. Chem. Res. 2016, 49, 1042–1051
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Cation–Pi Interactions in CREBBP Bromodomain Inhibition: An Electrostatic Model for Small-Molecule Binding Affinity and Selectivity.
Cortopassi, W. A.; Kumar, K.; Paton, R. S. Org. Biomol. Chem. 2016, 14, 10926–10938
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Computing Organic Stereoselectivity – from Concepts to Quantitative Calculations and Predictions.
Peng, Q.; Duarte, F.; Paton, R. S. Chem. Soc. Rev. 2016, 45, 6093–6107
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Development of a True Transition State Force Field (TTSFF) from Quantum Mechanical Calculations.
Madarász, A.; Berta, D.; Paton, R. S. J. Chem. Theor. Comput. 2016, 12, 1833–1844
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Furan Production from Light Oxygenates in HZSM-5.
Kim, S.; Evans, T. J.; Mukarakate, C.; Bu, L.; Beckham, G. T.; Nimlos, M. R.; Paton, R. S.; Robichaud, D. J. ACS Sustain. Chem. Eng. 2016, 4, 2615–2623
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Investigations on Recyclization and Hydrolysis in Avibactam Mediated Serine B-Lactamase Inhibition.
Choi, H.; Paton, R. S.; Park, H.; Schofield, C. J. Org. Biomol. Chem. 2016, 14, 4116–4128
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Mechanisms of Histone-Modifying and Reading Enzymes: the Role of the Protein Environment from a Computational Perspective.
Cortopassi, W. A.; Kumar, K.; Duarte, F.; Pimentel, A. S.; Paton, R. S. J. Mol. Graph. Model. 2016, 67, 69–84
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QM/MM study on the enantioselectivity of spiroacetalization catalysed by an imidodiphosphoric acid catalyst: how confinement works.
Simón, L.; Paton, R. S. Org. Biomol. Chem. 2016, 14, 3031–3039
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Synthesis of Malhamensilipin a Exploiting Iterative Epoxidation/Chlorination: Experimental and Computational Analysis of Epoxide-Derived Chloronium Ions.
Saska, J.; Lewis, W.; Paton, R. S.; Denton, R. Chem. Sci. 2016, 7, 7040–7049
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Unravelling Innate Substrate Control in Site-Selective Palladium-Catalyzed C–H Heterocycle Functionalization.
Choi, H.; Min, M.; Peng, Q.; Kang, D.; Paton, R. S.; Hong, S. Chem. Sci. 2016, 7, 3900–3909
2015
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Alpha- and Alpha’-Lithiation–Electrophile Trapping of N-Thiopivaloyl and N-tert-Butoxythiocarbonyl Α-Substituted Azetidines: Rationalization of the Regiodivergence Using NMR and Computation.
Jackson, K. E.; Mortimer, C. L.; Odell, B.; McKenna, J. M.; Claridge, T. D. W.; Paton, R. S.; Hodgson, D. M. J. Org. Chem. 2015, 80, 9838–9846
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Catalytic Enantioselective Synthesis of Indanes via Cation-Directed 5-Endo-Trig Cyclization.
Johnston, C. P.; Kothari, A.; Sergeieva, T.; Okovytyy, S. I.; Jackson, K. E.; Paton, R. S.; Smith, M. D. Nat. Chem. 2015, 7, 171–177
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Computational Ligand Design in Enantio- and Diastereoselective Ynamide [5+2] Cycloisomerizations.
Straker, R.; Peng, Q.; Mekareeya, A.; Paton, R. S.; Anderson, E. A. Nat. Commun. 2015, 7, 10109
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Coordination Diversity in Hydrogen-Bonded Homoleptic Fluoride–Alcohol Complexes Modulates Reactivity.
Engle, K. M.; Pfeifer, L.; Pidgeon, G. W.; Giuffredi, G. T.; Thompson, A. L.; Paton, R. S.; Brown, J. M.; Gouverneur, V. Chem. Sci. 2015, 6, 5293–5302
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Dioxygen Binding in the Active Site of Histone Demethylase JMJD2A and the Role of Protein Environment.
Cortopassi, W. E.; Simion, R. A.; Hornsby, C. E.; Costa Franca, T. C.; Paton, R. S. Chem. Eur. J. 2015, 21, 18983–18992
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Enantioselective Desymmetrization of Prochiral Cyclohexanones via Organocatalytic Intramolecular Michael Additions To A,B-Unsaturated Esters.
Gammack-Yamagata, A. D.; Datta, S.; Jackson, K. E.; Stegbauer, L.; Paton, R. S.; Dixon, D. J. Angew. Chem. Int. Ed. 2015, 127, 4981–4985
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Ethanol Dehydration in HZSM-5 Studied by Density Functional Theory: Evidence for a Concerted Processes.
Kim, S.; Robichaud, D. J.; Beckham, G. T.; Paton, R. S.; Nimlos, M. R. J. Phys. Chem. A 2015, 119, 3604–3614
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Origins of Asymmetric Phosphazene Organocatalysis: Computations Reveal a Common Mechanism for Nitro- and Phospho-Aldol Additions.
Simón, L.; Paton, R. S. J. Org. Chem. 2015, 80, 2756–2766
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Role of Hydrogen Bonding Acceptors in Organo-Enamine Catalysis.
Han, J.; Zhichao Lu, Z.; Flach, A. L.; Paton, R. S.; Hammond, G. B.; Xu, B. Chem. Eur. J. 2015, 21, 11687–11691
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Small Molecule Inhibitors of Bromodomain-Acetyl-Lysine Interactions.
Brand, M.; Measures, A.; Wilson, B.; Cortopassi, W. A.; Alexander, R.; Hoss, M.; Hewings, D. S.; Paton, R. S.; Conway, S. J. ACS Chem. Bio. 2015, 10, 22–39
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Substrate-Controlled Asymmetric Total Syntheses of Microcladallenes A, B and C.
Sohn, T.-I.; Kim, D.; Paton, R. S. Chem. Eur. J. 2015, 21, 15988–15997
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Thermal and Photochemical Mechanisms for Cyclobutane Formation In Bielschowskysin Biosynthesis.
Tang, B.; Simion, R. A.; Paton, R. S. Synlett 2015, 26, 501–507
2014
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A Mechanistic Investigation of Acid-Catalyzed Cleavage of Aryl-Ether Linkages: Implications For Lignin Depolymerization In Acidic Environments.
Sturgeon, M. R.; Kim, S.; Lawrence, K.; Paton, R. S.; Chmely, S. C.; Nimlos, M. R.; Foust, T. D.; Beckham, G. T. ACS Sustain. Chem. Eng. 2014, 2, 472–485
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A Series of Potent CREBBP Bromodomain Ligands Reveals an Induced Fit Pocket Stabilized by a Cation-Pi Interaction.
Rooney, T. P. C.; Filippakopoulos, P.; Fedorov, O.; Picaud, S.; Cortopassi, W. A.; Hay, D. A.; Martin, S.; Tumber, A.; Rogers, C. M.; Philpott, M.; Wang, M.; Thompson, A. L.; Heightman, T. D.; Pryde, D. C.; Cook, A.; Paton, R. S.; Müller-Knapp, S.; Knapp, S.; Brennan, P. E.; Conway, S. J. Angew. Chem. Int. Ed. 2014, 126, 6240–6244
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Asymmetric Total Synthesis of (+)-Bermudenynol, a C15 Laurencia Metabolite With a Vinyl Chloride-Containing Oxocene Skeleton.
Kim, G.; Sohn, T.-I.; Kim, D.; Paton, R. S. Angew. Chem. Int. Ed. 2014, 53, 272–276
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Dissecting Non-Covalent Interactions In Oxazaborolidinium Catalyzed Cycloadditions of Maleimides.
Paton, R. S. Org. Biomol. Chem. 2014, 12, 1717–1720
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Intramolecular Diels-Alder Reactions of Cycloalkenones: Stereoselectivity, Lewis Acid Influence and Halogen Effects.
Pham, H.; Paton, R. S.; Ross, A. G.; Danishefsky, S. J.; Houk, K. N. J. Am. Chem. Soc. 2014, 136, 2397–2403
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Ligand Bite Angle-Dependent Palladium-Catalyzed Cyclization of Propargylic Carbonates To 2-Alkynyl Azacycles Or Cyclic Dienamides.
Daniels, D. S. B.; Jones, A. S.; Thompson, A. L.; Paton, R. S.; Anderson, E. A. Angew. Chem. Int. Ed. 2014, 53, 1915–1920
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Natural Product Biosynthesis: It’s All Downhill from Here.
Hornsby, C. E.; Paton, R. S. Nat. Chem. 2014, 6, 88–89
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Phase‐Transfer‐Catalysed Synthesis of Pyrroloindolines and Pyridoindolines by a Hydrogen‐Bond‐Assisted Isocyanide Cyclization Cascade.
Knipe, P. C.; Gredičak, M.; Cernijenko, A.; Paton, R. S.; Smith, M. D. Chem. Eur. J. 2014, 11, 3005–3009
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Quantum Mechanical Calculations Suggest That Lytic Polysaccharide Monooxygenases Employ a Copper-Oxyl, Oxygen-Rebound Mechanism.
Kim, S.; Sandgren, M.; Paton, R. S.; Beckham, G. T. Proc. Nat. Acad. Sci. 2014, 111, 149–154
2013
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C-Alkylation of Chiral Tropane- and Homotropane-Derived Enamines.
Hodgson, D. M.; Charlton, A.; Paton, R. S.; Thompson, A. S. J. Org. Chem. 2013, 8, 1508–1518
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Computational Organic Chemistry.
Jackson, K.; Jaffar, S.; Paton, R. S. Annu. Rep. Prog. Chem., Sect. B, 2013, 109, 235–255
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Diels-Alder Reactivities of Strained and Unstrained Cycloalkenes With Normal and Inverse-Electron-Demand Dienes: Activation Barriers and Distortion/Interaction Analysis.
Liu, F.; Paton, R. S.; Kim, S.; Liang, Y.; Houk, K. N. J. Am. Chem. Soc. 2013, 135, 15642–15649
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Enhanced Reactivity In Dioxirane C-H Oxidations Via Strain Release: a Computational and Experimental Study.
Zhou, L; Paton, R. S.; Eschenmoser, A.; Newhouse, T. R.; Baran, P. S.; Houk, K. N. J. Org. Chem. 2013, 78, 4037–404
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Mechanistic Investigations On the Enantioselective Conia-Ene Reaction Catalyzed by Cinchona-Derived Amino Urea Pre-Catalysts and Cu(I).
Sladojevich, F.; Fuentes de Arriba, A. L.; Yang, T.; Ferrali, A.; Paton, R. S.; Dixon, D. J. Chem. Eur. J. 2013, 19, 14286–14295
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Mechanistic Study of a Ru-Xantphos Catalyst For Tandem Alcohol Dehydrogenation and Reductive Aryl-Ether Cleavage.
Chmely, S. C.; Kim, S. C.; Ciesielski, P. N.; Jiménez-Osés, G.; Paton, R. S.; Beckham, G. T. ACS Catal. 2013, 3, 963–974
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Rapid Cross Metathesis For Protein Modifications Via Chemical Access To Se-Allyl Selenocysteine In Proteins.
Lin, Y. A.; Boutureira, O.; Lercher, L.; Bhushan, B.; Paton, R. S.; Davis, B. G. J. Am. Chem. Soc. 2013, 135, 12156–12159
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Structure Reassignment of Laurefurenynes a and B by Computation and Total Synthesis.
Shepherd, D. J.; Broadwith, P. A.; Dyson, B. S.; Paton, R. S.; Burton, J. W. Chem. Eur. J. 2013, 19, 12644–12648
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Synthesis of Cyclic A-Aminophosphonates Through Copper Catalyzed Enamine Activation.
Han, J.; Paton, R. S.; Xu, B.; Hammond, G. B. Synthesis 2013, 45, 463–470
2012
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An Efficient Computational Model to Predict the Synthetic Utility of Heterocyclic Arynes.
Goetz, A. E.; Bronner, S. M.; Cisneros, J.; Melamed, J.; Paton, R. S.; Houk, K. N.; Garg, N. K. Angew. Chem. Int. Ed. 2012, 51, 2758–2762
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Concise Substrate-Controlled Asymmetric Total Syntheses of Dioxa- Bicyclic Marine Natural Products With 2,10-Dioxabicyclo-[7.3.0]Dodecene and 2,9-Dioxabicyclo[6.3.0]Undecene Skeletons.
Kim, M. J.; Sohn, T.-I.; Kim, D.; Paton, R. S.; J. Am. Chem. Soc. 2012, 34 , 20178–20188
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Dinuclear Palladium Complexes – Precursors or Catalysts?.
Paton, R. S.; Brown, J. M. Angew. Chem. Int. Ed. 2012, 51, 10448–10450
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Enzymatic Catalysis of Anti-Baldwin Ring-Closure in Polyether Biosynthesis.
Hotta, K.; Chen, X.; Paton, R. S.; Minami, A.; Li, H. Swaminathan, K. T.; Mathews, I. I.; Watanabe, K.; Oikawa, H.; Houk, K. N.; Kim, C. Y. Nature 2012, 483, 355–358
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Unusual Base-Induced Rearrangement of Exo-9-Oxabicyclo[4.2.1]Non-7-Ene Oxide To Exo-8-Hydroxybicyclo[3.3.0]Octan-2-One.
Hodgson, D. M.; Stent, M. A. H.; Paton, R. S.; Wilson, F. X. Heterocycles (Albert Padwa Birthday Issue) 2012, 84, 625–635
2011
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A Stereoselective Total Synthesis of (±)-Tormesol.
Kim, H.; Bae, H.; Kim, S.; Kim, D.; Lee, D.; Paton, R. S. Tetrahedron (Gilbert Stork Special Issue) 2011, 67, 10017–10025
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Computational Study of Bond Dissociation Enthalpies For a Large Range of Native and Modified Lignins.
Kim, S.; Chmely, S. C.; Nimlos, M. R.; Bomble, Y. J.; Foust, T. D.; Paton, R. S.; Beckham, G. T. J. Phys. Chem. Lett. 2011, 2, 2846–2852
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Experimental Diels-Alder Reactivities of Cycloalkenones and Cyclic Dienes Explained Through Transition State Distortion Energies.
Paton, R. S.; Kim, S.; Ross, A. G.; Danishefsky, S. J.; Houk, K. N. Angew. Chem. Int. Ed. 2011, 50, 10366–10368
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Gold-Catalyzed Intramolecular Oxygen Transfer Reactions of 2-Alkynyl-1,5-Diketones: Expansion and Mechanistic Investigations On a Novel [4+2] Cycloaddition.
Liu, L.; Malhotra, D.; Jin, Z.; Paton, R. S.; Houk, K. N.; Hammond, G. B. Chem. Eur. J. 2011, 17, 10690–10699
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Unravelling the Mechanism of Cascade Reactions of Zincke Aldehydes.
Paton, R. S.; Steinhardt, S. E.; Vanderwal, C. D.; Houk, K. N. J. Am. Chem. Soc. 2011, 133, 3895–3905
2010
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Indolyne and Aryne Distortions and Nucleophilic Regioselectivities.
Cheong, P. H. Y.; Paton, R. S.; Bronner, S. M.; Im, G. Y.; Garg, N. K.; Houk, K. N. J. Am. Chem. Soc. 2010, 132, 1267–1269
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Indolyne Experimental and Computational Studies: Synthetic Applications and Origins of Selectivities of Nucleophilic Additions.
Im, G.-Y. J.; Bronner, S. M.; Goetz, A. E.; Paton, R. S.; Cheong, P.-H. Y.; Houk, K. N. Garg, N. K. J. Am. Chem. Soc. 2010, 132, 17933–17944
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Origins of Regioselectivity of Diels−Alder Reactions For the Synthesis of Bisanthraquinone Antibiotic BE-43472B A.
Hayden, A. E.; Paton, R. S.; Becker, J.; Lim, Y. H.; Nicolaou, K. C.; Houk, K. N. J. Org. Chem. 2010, 75, 922–928
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Origins of Stereoselectivity In the Trans-Diels-Alder Paradigm.
Paton, R. S.; Mackey, J. L.; Kim, W.H.; Lee, J. H.; Danishefsky, S. J.; Houk, K. N. J. Am. Chem. Soc. 2010, 132, 9335–9340
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The [4+2], Not [2+2], Mechanism Occurs in the Gold-Catalyzed Intramolecular Oxygen Transfer Reaction of 2-Alkynyl-1,5-Diketones.
Liu, L.-P.; Malhotra, D.; Paton, R. S.; Houk, K. N.; Hammond, G. B. Angew. Chem. Int. Ed. 2010, 49, 9132–9135
2009
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Gold(I)-Catalyzed Intermolecular Hydroalkoxylation of Allenes: a DFT Study.
Paton, R. S.; Maseras, F. Org. Lett. 2009, 11, 2237–2240
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Hydrogen Bonding and Pi-Stacking: How Reliable Are Force Fields? A Critical Evaluation of Force Field Descriptions of Non-Bonded Interactions.
Paton, R. S.; Goodman, J. M. J. Chem. Inf. Model. 2009, 49, 944–955
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Mechanistic Insights Into the Catalytic Asymmetric Allylboration of Ketones: Bronsted Or Lewis Acid Activation?.
Paton, R. S.; Goodman, J. M.; Pellegrinet, S. C. Org. Lett. 2009, 11, 37–40
2008
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1,5-Anti Stereocontrol In the Boron-Mediated Aldol Reactions of Beta-Alkoxy Methyl Ketones: the Role of the Formyl Hydrogen Bond.
Paton, R. S.; Goodman, J. M. J. Org. Chem. 2008, 73, 1253–1263
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A DFT Study of the Asymmetric Alkenylation of Enones Catalyzed by Binapthols.
Paton, R. S.; Goodman, J. M.; Pellegrinet, S. C. J. Org. Chem. 2008, 73, 5078–5089
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Stereostructure Assignment of Flexible Five-Membered Rings by GIAO 13C NMR Calculations: Prediction of the Stereochemistry of Elatenyne.
Smith, S. G.; Paton, R. S.; Burton, J. W.; Goodman, J. M. J. Org. Chem. 2008, 73, 4053–4062
2007
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Enantioselectivity In the Boron Aldol Reactions of Methyl Ketones.
Goodman, J. M.; Paton, R. S. Chem. Commun. 2007, 2124–2126
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Exploration of the Accessible Chemical Space of Acyclic Alkanes.
Paton, R. S.; Goodman, J. M. J. Chem. Inf. Model. 2007, 47, 2124–2132
2006
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Understanding the Origins of Remote Asymmetric Induction In the Boron Aldol Reactions of Beta-Alkoxy Methyl Ketones.
Paton, R. S.; Goodman, J. M. Org. Lett. 2006, 8, 4299–4302