Dr. Claire L. McMullin

Dr. Claire L. McMullin               c.l.mcmullin@hw.ac.uk

Currently Claire is working on a joint project with Dai Davies at the University of Leicester, investigating C-H activation and functionalisation using Rh(III) catalysts. Specifically she is focusing on the mechanism variation required to form either heterocycle or naphthylene products.

After completing her Ph.D. at the University of Bristol (UK) in July 2011 with Guy Orpen and Natalie Fey, Claire spent a year in America at the University of North Texas working with Prof. Tom Cundari on late transition metal catalysis. Her projects included Cu-anilide chemistry (in collaboration with the Warren group at Georgetown), Ru(II) phosphite catalysed hydroarylation of ethylene (in collaboration with the Gunnoe group at the University of Virginia), and continuing the investigation into Methane C-H activation by first-row late transition metal β-diketiminate complexes.

Her previous Ph.D. research included expanding Ligand Knowledge Base (LKB) databases, whilst also focusing on dispersion corrected modeling of Pd-catalyzed oxidative addition and Buchwald-Hartwig amination. Other projects saw the development of novel chiral measures to quantify chirality in organometallic asymmetric catalysis (in collaboration with the CCDC), and solving a variety of crystal structures from several research groups at the University of Bristol.

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Book Chapters

  1. Computational Studies of Heteroatom-Assisted C-H Activation at Ru, Rh, Ir and Pd as a Basis for Heterocycle Synthesis and Derivatization.
    K. J. T. Carr, S. A. Macgregor and C. L. McMullin,
    in Transition-metal catalysed heterocycle synthesis via C-H activation, p. TBC. Wiley-VCH.

  2. Computational Studies on Heteroatom-Assisted C-H Activation and Functionalization at Group 8 and 9 Metal Centres.
    K. J. T. Carr, S. A. Macgregor and C. L. McMullin,
    in Topics in Organometallic Chemistry, p. TBC. Springer.

  3. Modelling and Rationalizing Organometallic Chemistry with Computation: Where are we?
    L. Perrin, K. J. T. Carr, D. MacKay, C. L. McMullin, S. A. Macgregor and O. Eisenstein,
    in Structure and Bonding, p. TBC. Springer.



  1. Experimental and DFT Studies Explain Solvent Control of C-H Activation and Product Selectivity in the Rh(III)-Catalyzed Formation of Neutral and Cationic Heterocycles, D. L. Davies, C. E. Ellul, S. A. Macregor, C. L. McMullin, K. Singh
    J. Am. Chem. Soc., 2015, online. DOI: 10.1021/jacs.5b04858

  2. Combined Experimental and Computational Investigations of Rhodium-Catalysed C-H Functionalisation of Pyrazoles with Alkenes, A. G. Algarra, D. L. Davies, Q. Khamker, S. A. Macgregor, C. L. McMullin, K. Singh, B. Villa-Marcos, Chem. Eur. J., 2015, 21, 3087-3096. DOI: 10.1002/chem.201405550


  1. Computed Ligand Effects on the Oxidative Addition of Phenyl Halides to Phosphine Supported Palladium(0) Catalysts, C. L. McMullin, N. Fey, J. N. Harvey, Dalton Trans., 2014, 43, 13545-13556. DOI: 10.1039/C4DT01758G

  2. Copper(II) Anilides in sp3 C-H Amination, E. S. Jang, C. L. McMullin, M. Käß, K. Meyer, T. R. Cundari, T. H. Warren, J. Am. Chem. Soc., 2014, 136, 10930-10940. DOI: 10.1021/ja5026547

  3. Cobalt PCP Pincer Complexes via an Unexpected Sequence of Ortho Metalations, M. A. Kent, C. H. Woodall, M. F. Haddow, C. L. McMullin, P. G. Pringle, D. F. Wass, Organometallics, 2014, 33, 5686-5692. DOI: 10.1021/om500079j

  4. Combined Experimental and Computational Investigations of Rhodium- and Ruthenium-Catalyzed C-H Functionalization of Pyrazoles with Alkynes, A. G. Algarra, W. B Cross, D. L. Davies, Q. Khamker, S. A. Macgregor, C. L. McMullin, K. Singh, J. Org. Chem., 2014, 79, 1954-1970. DOI: 10.1021/jo402592z

  5. The Challenge of Palladium-Catalyzed Aromatic Azidocarbonylation: From Mechanistic and Catalyst Deactivation Studies to a Highly Efficient Process, F. M. Miloserdov, C. L. McMullin, M. M. Belmonte, J. Benet-Buchholz, V. I. Bakhmutov, S. A. Macgregor, V. V. Grushin, Organometallics, 2014, 33, 736-752. DOI: 10.1021/om401126m

  6. Unexpectedly High Barriers to M-P Rotation in Tertiary Phobane Complexes: PhobPR Behavior That Is Commensurate with tBu2PR, J. M. Lister, M. Carreira, M. F. Haddow, A. Hamilton, C. L. McMullin, A. G. Orpen, P. G. Pringle, T. E. Stennett, Organometallics, 2014, 33, 702-714. DOI: 10.1021/om400980e

  7. Correlations of the Structural Properties of a Complete R2PX Series (X = Hydrogen or Halogen), J. P. Hopewell, C. L. McMullin, P. G. Pringle, T. A. Shuttleworth, C. H. Woodall, Eur. J. Inorg. Chem., 2014, 10, 1843-1849. DOI: 10.1002/ejic.201301483


  1. Dehydrogenative Boron Homocoupling of an Amine-Borane, H. C. Johnson, C. L. McMullin, S. D. Pike, S. A. Macgregor, A. S. Weller, Angew. Chem. Int. Ed., 2013, 52, 9776-9780. DOI: 10.1002/anie.201304382

  2. N,N-Diphospholylamines - A New Family of Ligands for Highly Active, Chromium-Based, Selective Ethene Oligomerisation Catalysts, T. E. Stennett, T. W. Hey, L. T. Ball, S. R. Flynn, J. E. Radcliffe, C. L. McMullin, R. L. Wingad, D. F. Wass, ChemCatChem, 2013, 5, 2946-2954. DOI: 10.1002/cctc.201300306

  3. Complete Methane-to-Methanol Catalytic Cycle: A DFT Study of Oxygen Atom Transfer from N2O to Late-row (M = Ni, Cu, Zn) β-Diketiminate C-H Activation Catalysts, C. L. McMullin, A. W. Pierpont, T. R. Cundari, Polyhedron, 2013, 52, 945-956. DOI: 10.1016/j.poly.2012.07.019


  1. Reaction of CuI with Dialkyl Peroxides: CuII-Alkoxides, Alkoxy Radicals, and Catalytic C-H Etherification, R. T. Gephart III, C. L. McMullin, N. G. Sapiezynski, E. S. Jang, M. J. B. Aguila, T. R. Cundari, T. H. Warren, J. Am. Chem. Soc., 2012, 134 (42), 17350-17353. DOI: 10.1021/ja3053688

  2. Catalytic Hydroarylation of Ethylene Using TpRu(L)(NCMe)Ph (L = 2,6,7-Trioxa-1-phosphabicyclo[2,2,1]heptane): Comparison to TpRu(L')(NCMe)Ph Systems (L' = CO, PMe3, P(pyr)3, or P(OCH2)3CEt), E. E. Joslin, C. L. McMullin, T. B. Gunnoe, T. R. Cundari, Michal Sabat, W. H. Myers, Organometallics, 2012, 31 (19), 6851-6860. DOI: 10.1021/om300676e

  3. C-H functionalization Reactivity of a Nickel-imide, S. Wiese, J. L. McAfee, D. R. Pahls, C. L. McMullin, T. R. Cundari, T. H. Warren, J. Am. Chem. Soc., 2012, 134 (24), 10114-10121. DOI: 10.1021/ja302149k

  4. Coordination Chemistry of 4-methyl-2,6,7-trioxa-1-phosphabicyclo[2,2,1]heptane: Preparation and Characterization of Ru(II) Complexes, E. E. Joslin, T. B. Gunnoe, M. Sabat, C. L. McMullin, T. R. Cundari, W. H. Myers, Inorg. Chem., 2012, 51 (8), 4791-4801. DOI: 10.1021/ic300109b

  5. Stable Fluorophosphines: Predicted and Realized Ligands for Catalysis, N. Fey, M. Garland, J. P. Hopewell, C. L. McMullin, S. Mastroianni, A. G. Orpen, P. G. Pringle, Angew. Chem. Int. Ed., 2012, 51, 118-122. DOI: 10.1002/anie.201105954


  1. Organometallic reactivity: the role of metal–ligand bond energies from a computational perspective, N. Fey, B. M. Ridgway, J. Jover, C. L. McMullin, J. N. Harvey, Dalton Trans., 2011, 40, 11184-11191. DOI: 10.1039/C1DT10909J

  2. Chiral palladacycles based on resorcinol monophosphite ligands: the role of the meta-hydroxyl in ligand C–H activation and catalysis, R. B. Bedford, Y.-N. Chang, M. F. Haddow, C. L. McMullin, Dalton Trans., 2011, 40, 9042-9050. DOI: 10.1039/C1DT10357A

  3. Tuning ligand structure in chiral bis(phosphite) and mixed phosphite–phosphinite PCP-palladium pincer complexes, R. B. Bedford, Y.-N. Chang, M. F. Haddow, C. L. McMullin, Dalton Trans., 2011, 40, 9034-9041. DOI: 10.1039/C1DT10356C

  4. Diphosphanes derived from phobane and phosphatrioxa-adamantane: similarities, differences and anomalies, D. L. Dodds, J. Floure, M. Garland, M. F. Haddow, T. R. Leonard, C. L. McMullin, A. G. Orpen, P. G. Pringle, Dalton Trans., 2011, 40, 7137-7146. DOI: 10.1039/C1DT10335K

  5. Cyclopropenylidene carbene ligands in palladium catalysed coupling reactions: carbene ligand rotation and application to the Stille reaction, R. Chotima, T. Dale, M. Green, T. W. Hey, C. L. McMullin, A. Nunns, A. G. Orpen, I. V. Shishkov, D. F. Wass, R. L. Wingad, Dalton Trans., 2011, 40, 5316-5323. DOI: 10.1039/C1DT10109A

  6. Cage Phosphinites: Ligands for Efficient Nickel-Catalyzed Hydrocyanation of 3-Pentenenitrile, I. S. Mikhel, M. Garland, J. Hopewell, S. Mastroianni, C. L. McMullin, A. G. Orpen, and P. G. Pringle, Organometallics, 2011, 30 (5), 974-985. DOI: 10.1021/om101023e

  7. N,N'-Bis(diphenylphosphino)diaminophenylphosphine Ligands for Chromium-Catalyzed Selective Ethylene Oligomerization Reactions, A. Dulai, C. L. McMullin, K. Tenza, and D. F. Wass, Organometallics, 2011, 30 (5), 935-941. DOI: 10.1021/om100912y


  1. Accurate modelling of Pd(0) + PhX oxidative addition kinetics, C. L. McMullin, J. Jover, J. N. Harvey, N. Fey, Dalton Trans., 2010, 39, 10833-10836. DOI: 10.1039/C0DT00778A

  2. Is Restricted M-P Bond Rotation A Common Feature of Enantioselective Monophos Catalysts? An Example of Restricted Rh-P Bond Rotation in a Secondary Phosphine Complex, P. Jankowski, C. L. McMullin, I. D. Gridnev, A. G. Orpen, P. G. Pringle, Tetrahedron: Asymmetry, 2010, 21, 1206-1209. DOI: 10.1016/j.tetasy.2010.06.005

  3. Computational Study of PtBu3 as Ligand in the Palladium-Catalysed Amination of Phenylbromide with Morpholine, C. L. McMullin, B. Ruehle, M. Besora Bonet, N. Fey, A. G. Orpen, J. N. Harvey, J. Mol. Cat. A, 2010, 324, 48-55. DOI: 10.1016/j.molcata.2010.02.030

  4. Further Advances in Chromium Diphosphine Trimerization Catalysis, L. E. Bowen, M. Charernsuk, T. W. Hey, C. L. McMullin, A. G. Orpen, D. F. Wass, Dalton Trans., 2010, 560-567. DOI: 10.1039/b913302j

  5. Subtlety in asymmetric catalyst structure: the resolution of a weakly chiral phospha-adamantane and its applications in asymmetric hydrogenation catalysis, J. Hopewell, P. Jankowski, C. L. McMullin, A. G. Orpen, P. G. Pringle, Chem. Commun., 2010, 46, 100-102. DOI: 10.1039/b916359j


  1. A Ligand Knowledge Base for Carbenes (LKB-C): Maps of Ligand Space, N. Fey, M. F. Haddow, J. N. Harvey, C. L. McMullin, A. G. Orpen, Dalton Trans., 2009, 8183-8196. DOI: 10.1039/b909229c

  2. Rhodium Complexes of Cyclopropenylidene Carbene Ligands: Synthesis, Structure, and Hydroformylation Catalysis, M. Green, C. L. McMullin, G. J. P. Morton, A. G. Orpen, D. F. Wass, R. L. Wingad, Organometallics, 2009, 28 (5), 1476-1479. DOI: 10.1021/om801031a

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