Dr Natalie Fey

Summary

Transition metal complexes catalyse many reactions important in synthetic organic and organometallic chemistry. However, we rarely have a quantitative understanding of what will happen when we change the input variables (ligands, substrates, experimental conditions) in a catalytic reaction and new catalysts are usually discovered by chance or after extensive experimental screening and optimisation of the reaction conditions.

Thanks to the development of increasingly powerful computers, the detailed theoretical study of synthetically relevant organometallic chemistry now lies within our reach. Modern quantum chemistry can be used to investigate the mechanism of reactions directly and allows us to use the computer to test the effect of changing input variables. The results of this computational work can be compiled into accessible databases, which can then be analysed to make predictions for novel catalysts. This enables us, for any given catalyst, to determine the optimum set of variables to achieve a desired outcome.

Biography

I was born in Frechen, Germany, but have lived and worked in the UK for quite a while now. I obtained my BSc in Chemistry and Economics from Keele University (UK), and stayed on to work with Jim Howell and Paul Yates towards a PhD (completed in 2001). After postdoctoral research with Rob Deeth at the University of Warwick until 2003, I worked as a postdoc on projects with Guy Orpen, Jeremy Harvey and Guy Lloyd-Jones at the University of Bristol before gaining an EPSRC Advanced Research Fellowship (October 2007). My independent research at Bristol is in computational inorganic chemistry and involves mechanistic studies of catalysis and the development of knowledge bases.

Keywords

• transition metal complexes
• organometallic chemistry
• catalytic reactions
• catalysis
• quantum chemistry

Memberships

Organisations

School of Chemistry

Chemistry staff

• Chemistry academic staff

Research sections

• Physical and Theoretical Chemistry

Research areas and groups

• Centre for Computational Chemistry

Links

• Fey Group Webpages and Blog

Selected publications

• McMullin, C, Jover, J, Harvey, J & Fey, N, 2010, ‘Accurate modeling of Pd(0) + PhX oxidative addition kinetics’. Dalton Transactions, vol 39., pp. 10833 - 10836
• Fey, N, Tsipis, A, Harris, S, Harvey, J, Orpen, A & Mansson, R, 2006, ‘Development of a ligand knowledge base, Part 1: computational descriptors for phosphorus donor ligands’. Chemistry - A European Journal, vol 12 (1)., pp. 291 - 302
• Jover, J, Fey, N, Harvey, J, Lloyd-Jones, G, Orpen, A, Owen-Smith, G, Murray, P, Hose, D, Osborne, R & Purdie, M, 2010, ‘Expansion of the ligand knowledge base for monodentate P-donor ligands (LKB-P)’. Organometallics, vol 29., pp. 6245 - 6258
• Pickup, OJS, Khazal, I, Smith, EJ, Whitwood, AC, Lynam, JM, Bolaky, K, King, TC, Rawe, BW & Fey, N, 2014, ‘Computational Discovery of Stable Transition-Metal Vinylidene Complexes’. Organometallics, vol 33., pp. 1751-1761
• Fey, N, Garland, M, Hopewell, JP, McMullin, CL, Mastroianni, S, Orpen, AG & Pringle, PG, 2012, ‘Stable Fluorophosphines: Predicted and Realized Ligands for Catalysis’. Angewandte Chemie - International Edition, vol 51., pp. 118-122

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Recent publications

• Mills, BM, Shao, Z, Flynn, S, Rannou, P, Lindsay, D, Fey, N & Faul, CF, 2019, ‘Tipping the polaron–bipolaron balance: concentration and spin effects in doped oligo(aniline)s observed by UV-vis-NIR and TD DFT’. Molecular Systems Design and Engineering, vol 4., pp. 103-109
• Durand, D & Fey, N, 2019, ‘Computational Ligand Descriptors for Catalyst Design’. Chemical Reviews, vol 119., pp. 6561-6594
• Abas, H, Mas-Roselló, J, Amer, MM, Durand, DJ, Groleau, RR, Fey, N & Clayden, J, 2019, ‘Asymmetric and Geometry-Selective α-Alkenylation of α-Amino Acids’. Angewandte Chemie - International Edition, vol 58., pp. 2418-2422
• Lai, A, Clifton, J, Diaconescu, PL & Fey, N, 2019, ‘Computational mapping of redox-switchable metal complexes based on ferrocene derivatives’. Chemical Communications, vol 55., pp. 7021-7024
• Gorman, AD, Bailey, JA, Fey, N, Young, TA, Sparkes, HA & Pringle, PG, 2018, ‘Inorganic Triphenylphosphine’. Angewandte Chemie - International Edition, vol 57., pp. 15802-15806
• Newland, RJ, Smith, A, Smith, DM, Fey, N, Hanton, MJ & Mansell, SM, 2018, ‘Accessing Alkyl- and Alkenylcyclopentanes from Cr-Catalyzed Ethylene Oligomerization Using 2-Phosphinophosphinine Ligands’. Organometallics, vol 37., pp. 1062-1073
• Messiha, HL, Ahmed, ST, Karuppiah, V, Suardiaz, R, Avalos, GAA, Fey, N, Yeates, S, Toogood, HS, Mulholland, AJ & Scrutton, NS, 2018, ‘Biocatalytic Routes to Lactone Monomers for Polymer Production’. Biochemistry, vol 57., pp. 1997-2008

View complete publications list in the University of Bristol publications system