Publications

2019

  1. Oxygen Atom Transfer and P(V) Reduction by Heterolytic Diborane Activation, A.-F. Pécharman, N. A. Rajabi, M. S. Hill, C. L. McMullin, M. F. Mahon, Chem. Commun., 2019, online. DOI: 10.1039/C9CC04294F

  2. A Computational Study on the Identity of the Active Catalyst Structure for Ru(II) Carboxylate Assisted C—H Activation in Acetonitrile, C. L. McMullin, N. A. Rajabi, J. S. Hammerton, Org. Biomol. Chem., 2019, 17, 6678-6686. DOI: 10.1039/C9OB01092K

  3. Understanding Electronic Effects on Carboxylate-Assisted C-H Activation at Ruthenium: The Importance of Kinetic and Thermodynamic Control, R. A. Alharis, C. L. McMullin, D. L. Davies, K. Singh, S. A. Macgregor, Faraday Discuss., 2019, accepted. DOI: 10.1039/C9FD00063A

  4. Snapshots of Magnesium-Centred Diborane Heterolysis by an Outer Sphere SN2 Process, A.-F. Pécharman, M. S. Hill, G. McMullon, C. L. McMullin, M. F. Mahon, Chem. Sci., 2019, 10, 6672-6682. DOI: 10.1039/C9SC02087J

  5. The Importance of Kinetic and Thermodynamic Control when Assessing Mechanisms of Carboyxlate-Assisted C-H Activation, R. A. Alharis, C. L. McMullin, D. L. Davies, K. Singh, S. A. Macgregor, J. Am. Chem. Soc., 2019, 141, 8896-8906. DOI: 10.1021/jacs.9b02073

  6. Azulenes with aryl substituents bearing pentafluorosulfanyl groups: Synthesis, spectroscopic and halochromic properties, S. J. Webster, C. M. López-Alled, X. Liang, C. L. McMullin, G. Kociok Köhn, C. L. Lyall, T. D. James, J. Wenk, P. J. Cameron, S. E. Lewis, New J. Chem., 2019, 43, 992-1000. DOI: 10.1039/C8NH05520C

2018

  1. Magnesium-Mediated Nucleophilic Borylation of Carbonyl Electrophiles, A.-F. Pécharman, M. S. Hill, C. L. McMullin, M. F. Mahon, Organometallics, 2018, 37, 23, 4457-4464. DOI: 10.1021/acs.organomet.8b00408

2017

  1. Azulene–boronate esters: colorimetric indicators for fluoride in drinking water, C. M. Lopez-Alled, A. Sanchez-Fernandez, K. J. Edler, A. C. Sedgwick, S. D. Bull, C. L. McMullin, G. Kociok-Kohn, T. D. James, J. Wenkae, S. E. Lewis, Chem. Comm., 2017, 53, 12580-12583. DOI: 10.1039/c7cc07416f

  2. Magnesium Boryl Reactivity with 9-BBN and Ph3B: Rational B-B' Bond Formation and Diborane Isomerization, A.-F. Pécharman, M. S. Hill, C. L. McMullin, M. F. Mahon, Angew. Chem. Int. Ed., 2017, 56, 16363-16366. DOI: 10.1002/anie.201709902

  3. Ruthenium-Catalyzed para-Selective C-H Alkylation of Aniline Derivatives, J. A. Leitch, C. L. McMullin, A. J. Paterson, M. F. Mahon, Y. Bhonoah, C. G. Frost, Angew. Chem. Int. Ed., 2017, 56, 15131-15135. DOI: 10.1002/anie.201708961

  4. α-halo Carbonyls Enable meta Selective Primary, Secondary, Tertiary C-H Alkylations by Ruthenium Catalysis, A. J. Patterson, C. J. Heron, C. L. McMullin, M. F. Mahon, N. J. Press, C. G. Frost, Org. Biomol. Chem., 2017, 15, 5993-6000. Selected as one of 2017's Hot Advance Articles in Organic and Biomolecular Chemistry. DOI: 10.1039/C7OB01192J

  5. Computational Studies of Carboxylate-Assisted C-H Activation and Functionalization at Group 8-10 Transition Metal Centers, D. L. Davies, S. A. Macgregor, C. L. McMullin, Chem. Rev., 2017, 117 (13), 8649-8709. This article is part of the CH Activation special issue. DOI: 10.1021/acs.chemrev.6b00839

  6. Large, weakly-basic, bis(carboranyl)phosphines: An experimental and computational study, L. E. Riley, T. Kraemer, C. L. McMullin, D. Ellis, G. M. Rosair, I. B. Sivaev, A. J. Welch, Dalton Trans., 2017, 46, 5218-5228. DOI: 10.1039/C7DT00485K

  7. Remote C-6 Selective Ruthenium-Catalyzed C-H Alkylation of Indole Derivatives via σ-Activation, J. Leitch, C. L. McMullin, M. F. Mahon, Y. Bhonoah, C. G. Frost, ACS Catal., 2017, 7, 2616-2636. DOI: 10.1021/acscatal.7b00038

  8. Easy Access to Nucleophilic Boron through Diborane to Magnesium Boryl Metathesis, A.-F. Pecharman, A. L. Colebatch, M. S. Hill, C. L. McMullin, M. F. Mahon, C. Weetman, Nature Comm., 2017, 8, 15022. DOI: 10.1038/NCOMMS15022

2016

  1. Ruthenium(II) Catalyzed C-H Functionalization Using the Oxazolidinone Heterocycle as a Weakly Coordinating Directing Group: Experimental and Computational Insights, J. A. Leitch, P. B. Wilson, C. L. McMullin, M. F. Mahon, Y. Bhonoah, I. H. Williams, C. G. Frost, ACS Catal., 2016, 6, 5520-5529. DOI: 10.1021/acscatal.6b01370

2015

  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, 137, 9659-9669. 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

2014

  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

2013

  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

2012

  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

2011

  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

2010

  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

2009

  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

 

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.1-44. Wiley-VCH.
    ISBN: 978-3-527-33888-7

  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.1-24. Springer.
    DOI: 10.1007/3418_2015_125

  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.1-37. Springer.
    DOI: 10.1007/2F430_2015_176

Back to top