CV
Education
- M.Sci in Chemistry with Study Abroad, University of Bristol, 2009-2013
- Ph.D in Chemistry, Heriot-Watt University, 2016-2019
Work experience
- 2021-2022: Postdoctoral Research Associate
- University of Bath, UK
- Duties included: Conducting research on magnesium boryl complexes and metal-alumanyl complexes in collaboration with the Hill group.
- Supervisor: Dr. Claire McMullin.
- 2020-2021: Postdoctoral Research Fellow
- Centre for Molecular Modeling, Ghent University, Belgium
- Duties included: Conducting research on Pd-exchanged zeolites for catalytic C-H functionalization of arenes.
- Supervisor: Professor Veronique Van Speybroeck.
- Spring 2019: Overseas Visiting Scholar
- MPI für Kohlenforschung, Mülheim, Germany
- Duties included: Conducting research on central PhD project published in Dalton Transactions
- Supervisor: Dr. Dimitrios Pantazis.
- 2016-2019: Postgraduate Researcher
- Heriot-Watt University, Edinburgh, UK
- Duties included: Conducting computational inorganic chemistry research, supervision of undergraduate project students, demonstrating in undergraduate teaching labs
- Supervisor: Professor Stuart A. Macgregor
Skills
- Programming & IT
- Linux OS - general use, some SysAdmin
- Python 3.x - scripting, data analysis
- Bash - scripting
- Git - general version control
- Quantum-chemistry software
- Gaussian
- ORCA
- VASP
- CP2K
- QTAIM, NBO, NCI
- MultiWFN
Teaching
Talks
DFT investigation of iron-catalysed transfer hydrogenation of alkenes
Talk at Quantum Bio-Inorganic Chemistry IV, Bath, UK
Mechanistic studies into iron-catalysed transfer hydrogenation using amines and boranes
Talk at Inorganic Reaction Mechanisms Group Meeting, Manchester, UK
Benchmarking coupled cluster & DFT methods against spin-states of Co(III) complexes – implications for modelling catalytic C-H activation
Talk at ScotCHEM Computational Chemistry Symposium, Edinburgh, UK
Unravelling the mechanism of a novel iron-catalysed transfer hydrogenation reaction: a DFT saga
Talk at 18th International Conference on Density Functional Theory and its Applications, Alicante, Spain
Unravelling the role of phosphenium adducts in phosphirenium-catalysed hydrosilylation of ketones: A DFT study
Talk at Dalton 2021- Joint Interest Group meeting and DYME, Virtual
Funding
- July 2020 - Feb 2021 (4860 node days)
- Computing time for performing calculations at the Belgian Tier 1 HPC service
- September 2016 - September 2019 (£45 000)
- PhD funding for three years.
- February 2019 - April 2019 (£2000)
- Funding for two month research visit to MPI für Kohlenforschung, Mülheim, Germany
- April 2018 - December 2019 (656 000 CPUh)
- Computing time for performing calculations for a central PhD project.
Awards
- 2019 - ICS Final Year PhD student – best presentation award
- 2018 - ScotCHEM St. Andrews 2018 – best poster award
Outreach
- September 2018 - Leith Science Extravaganza Open Day
- Showed children of all ages how to make putty/slime with household items, with explaining the underlying basic chemical concepts (attendance ~100).
- May 2018 - Falkirk Science Festival
- Demonstrated to children how to make putty/slime from household items at a regional Scottish science festival (attendance ~600).
- October 2017 - Midlothian Science Festival
- Showed to children a simple pH indicator experiment with red cabbage and household acidic items (attendance ~60).
Publications
1) Beyond Benzyl Grignards: Facile Generation of Benzyl Carbanions from Styrenes
R. D. Grigg, J. W. Rigoli, R. Van Hoveln, S. Neale, J. M. Schomaker, Chem. Eur. J, 2012, 18, 9391-9396
2) Chemoselective Allene Aziridination via Ag(I) Catalysis
J. W. Rigoli, C. D. Weatherly, B. T. Vo, S. Neale, A. R. Meis, J. M. Schomaker. Org. Lett., 2013, 15, 290-293
3) Room Temperature Iron-Catalyzed Transfer Hydrogenation and Regioselective Deuteration of Carbon-Carbon Double Bonds
M. Espinal-Viguri, S. E. Neale, N. T. Coles, S. A. Macgregor, and R. L. Webster. J. Am. Chem. Soc., 2019, 141, 572-582
4) N-Heterocyclic Carbene Non-Innocence in the Catalytic Hydrophosphination of Alkynes
W. J. M. Blackaby, S. E. Neale, C. J. Isaac, S. Sabater, S. A. Macgregor and M. K. Whittlesey. Chem. Cat. Chem., 2019, 11, 1-6
5) Reductive Elimination at Carbon under Steric Control
D. R. Tolentino, S. E. Neale, C. J. Isaac, S. A. Macgregor, M. K. Whittlesey, R. Jazzar and G. Bertrand, J. Am. Chem. Soc., 2019, 141, 9823-9826
6) A Structurally Characterized Cobalt(I) σ–Alkane Complex
T. M. Boyd B. Tegner G. Tizzard A. Martinez-Martinez S. Neale,‡ M. Hayward, S. Coles, S. Macgregor and A. S. Weller, Angew. Chemie., 2020, 59, 6177-6181
7) Accurate computed spin-state energetics for Co(III) complexes: implications for modelling homogeneous catalysis
S. E. Neale, D. A. Pantazis and S. A. Macgregor, Dalton. Trans., 2020, 49, 6478-6487
8) Shape-selective C–H activation of aromatics to biarylic compounds using molecular palladium in zeolites
J. Vercammen, M. Bocus, S. Neale, A. Bugaev, P. Tomkins, J. Hajek, S. Van Minnebruggen, A. Soldatov, A. Krajnc, G. Mali, V. Van Speybroeck and D. E. De Vos, Nat. Catal., 2020, 3, 1002-1009.
9) Phosphirenium Ions as Masked Phosphenium Catalysts: Mechanistic Evaluation and Application in Synthesis
D. Gasperini, S. E. Neale, M. F. Mahon, S. A. Macgregor and R. L. Webster, ACS Catal. 2021, 11, 5452–5462
10) Dihydrogen Activation by Lithium- and Sodium-Aluminyls
M. J. Evans, M. D. Anker, C. L. McMullin, S. E. Neale, M. P. Coles, ACS Catal. 2021, 11, 5452–5462
11) Reductive Dimerization of CO by a Na/Mg(I) Diamide
H. Liu, R. J. Schwamm, S. E. Neale, M. S. Hill, C. L. McMullin, M. F. Mahon J. Am. Chem. Soc 2021, 143, 17851–17856
12) Isocyanate Deoxygenation by a Molecular Magnesium Silanide
B. Okokhere-Edeghoghon, S. E. Neale, M. S. Hill, M. F. Mahon, and C. L. McMullin, Dalton. Trans. 2021, 51, 136-144.
13) Experimental and Computational Studies on the Acetate-Assisted C-H Activation of N-Aryl Imidazolium Salts at Rhodium and Iridium: A Chloride Additive Changes the Selectivity of C–H Activation
N. Tamosiunaite, L. C. Logie, S. E. Neale, K. Singh, D. L. Davies, and S. A. Macgregor. J. Org. Chem., 2021, 87, 1445-1456
14) Rubidium and caesium aluminyls: synthesis, structures and reactivity in C–H bond activation of benzene
T. X. Gentner, M. J. Evans, A. R. Kennedy, S. E. Neale, C. L. McMullin, M. P. Coles, and R. E. Mulvey Chem. Commun., 2022, 58, 1390-1393
15) A general synthesis of azetidines by copper-catalysed photoinduced anti-Baldwin radical cyclization of ynamides
C. Jacob, H. Baguia, A. Dubart, S. Oger, P. Thilmany, J. Beaudelot, C. Deldaele, S. Peruško, Y. Landrain, B. Michelet, S. Neale, E. Romero, C. Moucheron, V. Van Speybroeck, C. Theunissen, and G. Evano Nat. Commun., 2022, 13, 560
17) Potassium Aluminyl Promoted Carbonylation of Ethene
M. J. Evans, S. E. Neale, M. D. Anker, C. L. McMullin, and M. P. Coles Angew. Chem. Int. Ed., 2022, XX, XXXX-XXXX
18) Carbon-Chalcogen Bond Formation Initiated by [Al(NONDipp)(E)]- Anions Containing Al-E (E = S, Se) Multiple Bonds
M. J. Evans, M. D. Anker, C. L. McMullin, S. E. Neale, N. A. Rajabi and M. P. Coles Chem. Sci., 2022, XX, XXXX-XXXX