Publications

2021
  1. 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. submitted 2021

  2. 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. ChemRxiv. Preprint. 2021, DOI: 10.26434/chemrxiv.13635206.v1
  3. 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, accepted

  4. 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

  5. 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
  1. 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

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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

  8. GoodVibes: automated thermochemistry for heterogeneous computational chemistry data.

    Luchini, G.; Alegre-Requena, J. V.; Funes-Ardoiz, I.; Paton, R. S. F1000Research 2020, 9, 291

  9. Hydrogen Bonding Phase-Transfer Catalysis with Ionic Reactants: Enantioselective Synthesis of -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

  10. 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

  11. 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

  12. 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

  13. 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

  14. Stereoretention in styrene heterodimerisation promoted by one-electron oxidants.

    Zhang, X.; Paton, R. S. Chem. Sci. 2020, 11, 9309–9324

  15. 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

  16. 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
  1. 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

  2. Biosynthesis of Providencin: Understanding Photochemical Cyclobutane Formation with Density Functional Theory.

    Tang, B.; Paton, R. S. Org. Lett. 2019, 21, 1243–1247

  3. 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

  4. 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

  5. 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

  6. Frontier Molecular Orbital Effects Control the Hole-Catalyzed Racemization of Atropisomeric Biaryls.

    Tan, J.; Paton, R. S. Chem. Sci. 2019, 10, 2285-2289

  7. 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

  8. 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

  9. 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

  10. Hydrogen-Bond Dependent Conformational Switching: a Computational Challenge from Experimental Thermochemistry.

    Luccarelli, J.; Paton, R. S. J. Org. Chem. 2019, 84, 613–621

  11. Iterative Arylation of Amino Acids and Aliphatic Amines Via Delta-C(Sp3)−H Activation: Experimental and Computational Exploration.

    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

  12. 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

  13. 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

  14. 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

  15. 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

  16. 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
  1. 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

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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. Nature Chem. Biol. 2018, 14, 955–963

  15. 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

  16. Selectivity in Transition Metal-Catalyzed Cyclizations: Insights from Experiment and Theory.

    Anderson, E. A.; Paton, R. S. CHIMIA 2018, 72, 614–620

  17. 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

  18. 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
  1. 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

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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.

  12. 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

  13. 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

  14. Molecular Recognition in Asymmetric Counteranion Catalysis: Understanding Chiral Phosphate-Mediated Desymmetrization.

    Duarte, F.; Paton, R. S. J. Am. Chem. Soc. 2017, 139, 8886–8896

  15. 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

  16. 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

  17. 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

  18. 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
  1. 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

  2. Catalytic Control in Cyclizations: from Computational Mechanistic Understanding to Selectivity Prediction.

    Peng, Q.; Paton, R. S. Acc. Chem. Res. 2016, 49, 1042–1051

  3. 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

  4. Computing Organic Stereoselectivity – from Concepts to Quantitative Calculations and Predictions.

    Peng, Q.; Duarte, F.; Paton, R. S. Chem. Soc. Rev. 2016, 45, 6093–6107

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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
  1. 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

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. Thermal and Photochemical Mechanisms for Cyclobutane Formation In Bielschowskysin Biosynthesis.

    Tang, B.; Simion, R. A.; Paton, R. S. Synlett 2015, 26, 501–507

2014
  1. 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

  2. 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

  3. 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

  4. Dissecting Non-Covalent Interactions In Oxazaborolidinium Catalyzed Cycloadditions of Maleimides.

    Paton, R. S. Org. Biomol. Chem. 2014, 12, 1717–1720

  5. 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

  6. 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

  7. Natural Product Biosynthesis: It’s All Downhill from Here.

    Hornsby, C. E.; Paton, R. S. Nat. Chem. 2014, 6, 88–89

  8. 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

  9. 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
  1. 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

  2. Computational Organic Chemistry.

    Jackson, K.; Jaffar, S.; Paton, R. S. Annu. Rep. Prog. Chem., Sect. B, 2013, 109, 235–255

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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
  1. 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

  2. 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

  3. Dinuclear Palladium Complexes – Precursors or Catalysts?.

    Paton, R. S.; Brown, J. M. Angew. Chem. Int. Ed. 2012, 51, 10448–10450

  4. 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

  5. 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
  1. 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

  2. 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

  3. 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

  4. 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

  5. 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
  1. 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

  2. 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

  3. 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

  4. 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

  5. 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
  1. Gold(I)-Catalyzed Intermolecular Hydroalkoxylation of Allenes: a DFT Study.

    Paton, R. S.; Maseras, F. Org. Lett. 2009, 11, 2237–2240

  2. 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

  3. 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
  1. 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

  2. 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

  3. 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
  1. Enantioselectivity In the Boron Aldol Reactions of Methyl Ketones.

    Goodman, J. M.; Paton, R. S. Chem. Commun. 2007, 2124–2126

  2. Exploration of the Accessible Chemical Space of Acyclic Alkanes.

    Paton, R. S.; Goodman, J. M. J. Chem. Inf. Model. 2007, 47, 2124–2132

2006
  1. 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