Research Guides


Computational Organic Chemistry @ Oxford

Modified 11/8/2015

Selected Publications

Dioxygen binding in the active site of histone demethylase JMJD2A and the role of protein environment Cortopassi, W. E.; Simion, R.; Hornsby, C. E.; Costa Franca, T. C.; Paton*, R. S. Chem. Eur. J. 2015, accepted.

Rated as Highly/Very Important

Substrate-Controlled Asymmetric Total Syntheses of Microcladallenes A, B, and C Based on the Proposed Structures Sohn, T.-I.; Kim, D.; Paton, R. S. Chem. Eur. J. 2015, Early View.

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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.


Enantioselective Desymmetrization of Prochiral Cyclohexanones via Organocatalytic Intramolecular Michael Additions to α,β-Unsaturated EstersGammack-Yamaguta, A. D.; Datta, S.; Jackson, K. E.; Stegbauer, L.; Paton*, R. S.; Dixon, D. J. Angew. Chem. Int. Ed. 2015127, 4981–4985.

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Thermal and Photochemical Mechanisms for Cyclobutane Formation in Bielschowskysin Biosynthesis Tang, B.; Simion, R.; Paton*, R. S. Synlett (Young Investigators Special Issue) 201526, 501-507.


Catalytic Enantioselective Synthesis of Indanes via Cation-Directed 5-Endo-Trig Cyclisation Johnston, C. P.; Kothari, A.; Sergeieva, T.; Okovytyy, S. I.; Jackson, K. E.; Paton*, R. S.; Smith, M. D. Nature Chem. 20157, 171-178.

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Dissecting non-covalent interactions in oxazaborolidinium catalyzed cycloadditions of maleimides Paton*, R. S. Org. Biomol. Chem. 201412, 1717-1720.


Natural product biosynthesis: It's all downhill from here Hornsby, C. E.; Paton*, R. S. Nature Chem. 2014, 6, 88–89.


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. 201453, 1915–1920.


A mechanistic investigation of acid-catalyzed cleavage of aryl-ether linkages: Implications for lignin depolymerization in acidic environments Sturgeon, M.; Kim, S.; Lawrence, K.; Paton, R. S.; Chmely, S. C.; Nimlos, M. R.; Foust, T. D.; Beckham, G. T. ACS Sustainable Chem. Eng. 20142, 472–485.


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. 2013135, 15642-15649.


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. 201319, 12644-12648.

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Computational Organic Chemistry Jackson, K.; Jaffar, S.; Paton*, R. S. Annu. Rep. Prog. Chem. Sect. B 2013109, 235-255.


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. 201378, 4037-4048.


Synthesis of Cyclic α- Aminophosphonates through Copper Catalyzed Examine Activation Han, J.; Paton, R. S.; Xu, B.; Hammond, G. B. Synthesis 201345, 463-470.


Dinuclear Palladium Complexes – Precursors or Catalysts? Paton*, R. S.; Brown, J. M. Angew. Chem. Int. Ed. 201251, 10448-10450.


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. 201251, 2758-2762.


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. 20112, 2846-2852.


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. 201150, 10366-10368.


Unraveling the Mechanism of Cascade Reactions of Zincke Aldehydes  Paton, R. S.; Steinhardt, S. E.; Vanderwal, C. D.; Houk, K. N. J. Am. Chem. Soc. 2011133, 3895-3905.


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. 201049, 9132-9135.


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. 2010132, 1267-1269.


Gold(I)-Catalyzed Intermolecular Hydroalkoxylation of Allenes: a DFT Study Paton*, R. S.; Maseras, F. Org. Lett. 200911, 2237-2240.


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. 200911, 37-40.


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. 200873, 4053-4062.


Exploration of the Accessible Chemical Space of Acyclic Alkanes Paton, R. S.; Goodman, J. M. J. Chem. Inf. Model. 200747, 2124-2132.


Understanding the Origins of Remote Asymmetric Induction in the Boron Aldol Reactions of β-Alkoxy Methyl Ketones Paton, R. S.; Goodman, J. M. Org. Lett. 20068, 4299-4302.


Professor Rob Paton

Research Group Web Pages

Teaching Material

Associate Professor
Chemistry Research Laboratory
University of Oxford
Mansfield Road
OX1 3TA, U.K.

T: +44 (0)1865 275465