DEVELOPMENT OF ORGANOMETALLIC CATALYSTS WITH A KNOWLEDGE-BASED COMPUTATIONAL APPROACH

Search results

• 2021

  Building a Toolbox for the Analysis and Prediction of Ligand and Catalyst Effects in Organometallic Catalysis

  Durand, D. J. & Fey, N., 16 Feb 2021, In: Accounts of Chemical Research. 54, 4, p. 837-848 12 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Metallocene 100%
  • Organometallic Catalysis 100%
  • Transition Metal 100%
  • Organometallics 100%
  • Chemistry 66%

  60 Citations (Scopus)

  464 Downloads (Pure)

• 2016

  Spectroscopic, structural and computational analysis of [Re(CO)₃(dippM)Br]ⁿ⁺ (dippM = 1,1′-bis(diiso-propylphosphino)metallocene, M = Fe, n = 0 or 1; M = Co, n = 1)

  Furneaux, A. G., Piro, N. A., Hernández Sánchez, R., Gramigna, K. M., Fey, N., Robinson, M. J., Kassel, W. S. & Nataro, C., 21 Mar 2016, In: Dalton Transactions. 45, 11, p. 4819-4827 9 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Metallocene 100%
  • Ferrocene 100%
  • Cyclic Voltammetry 66%
  • Visible Spectroscopy 66%
  • X-Ray Crystallography 66%

  5 Citations (Scopus)

  2726 Downloads (Pure)

• 2015

  Dispersion, solvent and metal effects in the binding of gold cations to alkynyl ligands: implications for Au(I) catalysis

  Ciano, L., Fey, N., Halliday, C. J. V., Lynam, J. M., Milner, L. M., Mistry, N., Pridmore, N. E., Townsend, N. S. & Whitwood, A. C., 2015, In: Chemical Communications. 51, 47, p. 9702-9705 4 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  17 Citations (Scopus)

• Lost in chemical space? Maps to support organometallic catalysis

  Fey, N., 18 Jun 2015, In: Chemistry Central Journal. 9, 1, 38.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Organometallic Catalysis 100%
  • Organometallics 100%
  • Virtual Screening 50%
  • Molecular Structure 50%
  • Catalyst Activity 50%

  39 Citations (Scopus)

• 2014

  Computational Discovery of Stable Transition-Metal Vinylidene Complexes

  Pickup, O. J. S., Khazal, I., Smith, E. J., Whitwood, A. C., Lynam, J. M., Bolaky, K., King, T. C., Rawe, B. W. & Fey, N., 14 Apr 2014, In: Organometallics. 33, 7, p. 1751-1761 11 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Tautomer 100%
  • Alkyne 100%
  • Transition Metal 100%
  • Electronic Property 50%
  • Metallocene 50%

  50 Citations (Scopus)

• Computed ligand effects on the oxidative addition of phenyl halides to phosphine supported palladium(0) catalysts

  McMullin, C. L., Fey, N. & Harvey, J. N., 28 Sept 2014, In: Dalton Transactions. 43, 36, p. 13545-13556 12 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Oxidative Addition 100%
  • Palladium 100%
  • Halide 100%
  • Density Functional Theory 33%
  • DFT-B3LYP Calculation 33%

  111 Citations (Scopus)

• The Computational Road to Better Catalysts

  Jover, J. & Fey, N., 25 Mar 2014, In: Chemistry - An Asian Journal. 9, p. 1714-1723

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Mechanistic Study 100%
  • Organometallics 100%
  • Weakness 100%
  • Density Functional Theory 50%
  • Metallocene 50%

  61 Citations (Scopus)

• 2013

  Screening substituent and backbone effects on the properties of bidentate P,P-donor ligands (LKB-PPscreen)

  Jover Modrego, J. & Fey, N., 2013, In: Dalton Transactions. 42, 1, p. 172-181 10 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • P-Donor Ligand 100%
  • Organometallics 100%
  • Organometallic Catalysis 100%
  • Metallocene 66%
  • Catalyst Property 33%

  28 Citations (Scopus)

• 2012

  Expansion of the ligand knowledge base for chelating P,P-donor ligands (LKB-PP)

  Jover Modrego, J., Fey, N., Harvey, J. N., Lloyd-Jones, G. C., Orpen, A. G., Owen-Smith, G. J. J., Murray, P., Hose, D., Osborne, R. & Purdie, M., 13 Aug 2012, In: Organometallics. 31, 15, p. 5302-5306 5 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • P-Donor Ligand 100%
  • Base 100%
  • Organometallics 100%
  • N-Donor Ligand 33%
  • Metallocene 33%

  78 Citations (Scopus)

  715 Downloads (Pure)

• Regioselective B-Cyclometalation of a Bulky o-Carboranyl Phosphine and the Unexpected Formation of a Dirhodium(II) Complex

  Fey, N., Haddow, M. F., Mistry, R., Norman, N. C., Orpen, A. G., Reynolds, T. J. & Pringle, P. G., 9 Apr 2012, In: Organometallics. 31, 7, p. 2907-2913 7 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Carborane 100%
  • formation 100%
  • Crystal Structure 50%
  • Metalation 50%
  • Density Functional Theory 50%

  54 Citations (Scopus)

• Stable Fluorophosphines: Predicted and Realized Ligands for Catalysis

  Fey, N., Garland, M., Hopewell, J. P., McMullin, C. L., Mastroianni, S., Orpen, A. G. & Pringle, P. G., Feb 2012, In: Angewandte Chemie - International Edition. 51, 1, p. 118-122 5 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  57 Citations (Scopus)

• Synthesis and spectroelectrochemistry of transition metal carbonyls with 1,1 '-bis(phosphino)metallocene ligands

  Berstler, J., Lopez, A., Menard, D., Dougherty, W. G., Kassel, W. S., Hansen, A., Daryaei, A., Ashitey, P., Shaw, M. J., Fey, N. & Nataro, C., 1 Aug 2012, In: Journal of Organometallic Chemistry. 712, p. 37-45 9 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Metallocene 100%
  • Ferrocene 100%
  • Spectroelectrochemistry 100%
  • Metal Carbonyl 100%
  • Transition Metal 100%

  20 Citations (Scopus)

• 2011

  Delineating Poly(Aniline) Redox Chemistry using Tailored Oligo(Aryleneamine)s: Towards Oligo(Aniline)-based Organic (Semi)conductors with Tunable (Opto)electronic Properties

  Shao, Z., Rannou, P., Sadki, S., Fey, N., Lindsay, D. & Faul, C. F. J., Oct 2011, In: Chemistry - A European Journal. 17, 44, p. 12512 - 12521 10 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  44 Citations (Scopus)

• Organometallic reactivity: the role of metal-ligand bond energies from a computational perspective

  Fey, N., Ridgway, B. M., Jover Modrego, J., McMullin, C. L. & Harvey, J. N., 2011, In: Dalton Transactions. 40, 42, p. 11184-11191 8 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Metallocene 100%
  • Bond Energy 100%
  • Density 100%
  • Organometallic Catalysis 100%
  • Density Functional Theory 50%

  58 Citations (Scopus)

• Remarkably reactive dihydroindoloindoles via palladium-catalysed dearomatisation

  Bedford, R., Fey, N., Haddow, M. & Sankey, R., 2011, In: Chemical Communications. 47, p. 3649 - 3651

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  63 Citations (Scopus)

• 2010

  Accurate modeling of Pd(0) + PhX oxidative addition kinetics

  McMullin, C., Jover, J., Harvey, J. & Fey, N., 2010, In: Dalton Transactions. 39, 45, p. 10833 - 10836

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  186 Citations (Scopus)

• A computational study of phosphine ligand effects in Suzuki-Miyaura coupling

  Jover Modrego, J., Fey, N., Purdie, M., Lloyd-Jones, G. C. & Harvey, J. N., 1 Jun 2010, In: Journal of Molecular Catalysis A: Chemical. 324, 1-2, p. 39-47 9 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Transmetalation 100%
  • Suzuki Reaction 100%
  • Energy Barrier 66%
  • Oxidative Addition 66%
  • Reductive Elimination Reaction 66%

  150 Citations (Scopus)

• Computational study of (PBu3)-Bu-t as ligand in the palladium-catalysed amination of phenylbromide with morpholine

  McMullin, C. L., Ruehle, B., Besora, M., Orpen, A. G., Harvey, J. N. & Fey, N., 1 Jun 2010, In: Journal of Molecular Catalysis A: Chemical. 324, 1-2, p. 48-55 8 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Morpholine 100%
  • Palladium 100%
  • catalytic cycle 100%
  • amination 100%
  • Oxidative Addition 50%

  29 Citations (Scopus)

• Expansion of the ligand knowledge base for monodentate P-donor ligands (LKB-P)

  Jover, J., Fey, N., Harvey, J., Lloyd-Jones, G., Orpen, A., Owen-Smith, G., Murray, P., Hose, D., Osborne, R. & Purdie, M., 2010, In: Organometallics. 29, 23, p. 6245 - 6258

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  130 Citations (Scopus)

• Palladium Complexes of the Heterodiphosphine o-C6H4(CH2PtBu2)(CH2PPh2) Are Highly Selective and Robust Catalysts for the Hydromethoxycarbonylation of Ethene

  Waugh, M., Pringle, P., Hamilton, A., Fey, N., Eastham, G. & Fanjul, T., 2010, In: Organometallics. 29, p. 2292 - 2305

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  57 Citations (Scopus)

• 2009

  A ligand knowledge base for carbenes (LKB-C): maps of ligand space

  Fey, N., Haddow, M., Harvey, J., McMullin, C. & Orpen, A., 2009, In: Dalton Transactions. 38, 39, p. 8183 - 8196

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  61 Citations (Scopus)

• Anatomy of phobanes. Diastereoselective synthesis of the three isomers of n-butylphobane and a comparison of their donor properties

  Carreira-Mendez, M., Charernsuk, M., Erbhard, M., Fey, N., van Ginkel, R., Hamilton, A., Mul, W. P., Orpen, A. G., Phetmung, H. & Pringle, P. G., 4 Mar 2009, In: Journal of the American Chemical Society. 131, 8, p. 3078-3092 15 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Donor 100%
  • Nonane 100%
  • Platinum 100%
  • Selective Oxidation 100%
  • Purity 22%

  38 Citations (Scopus)

• Building ligand knowledge bases for organometallic chemistry: computational description of phosphorus(III)-donor ligands and the metal-phosphorus bond

  Fey, N., Orpen, A. & Harvey, J., 2009, In: Coordination Chemistry Reviews. 253, p. 704-722

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  200 Citations (Scopus)

• 2008

  Computational descriptors for chelating P,P- and P,N-donor ligands

  Fey, N., Harvey, J., Lloyd-Jones, G., Murray, P., Orpen, A., Osborne, P. & Purdie, M., 14 Apr 2008, In: Organometallics. 27, 7, p. 1372-1383 12 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • N-Donor Ligand 100%
  • Catalyst Design 100%
  • Base 100%
  • Palladium Complex 100%
  • Chromium 100%

  104 Citations (Scopus)

• Counterintuitive Kinetics in Tsuji-Trost Allylation: Ion-pair Partitioning and Implications for Asymmetric Catalysis

  Evans, L., Fey, N., Harvey, J., Hose, D., Lloyd-Jones, G., Murray, P., Orpen, A., Osborne, R., Owen-Smith, G. & Purdie, M., Oct 2008, In: Journal of the American Chemical Society. 130, 44, p. 14471 - 14473 3 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  89 Citations (Scopus)