Fey, Natalie (2020) AI3SD Video: Prediction in organometallic catalysis – a challenge for computational chemistry. Kanza, Samantha, Frey, Jeremy G., Niranjan, Mahesan and Hooper, Victoria (eds.) AI3SD Winter Seminar Series, , Online. 18 Nov 2020 - 21 Apr 2021 . (doi:10.5258/SOTON/P0093).
Abstract
Computational results are now routinely used to contribute to the interpretation of experimental data, including for the confirmation of mechanistic postulates, but their contribution to substantial predictions made before experiments remains the exception [1], at least in the area of organometallic catalysis. More effective use of what we know about chemical reactions, regardless of whether the information was generated from experiment or calculation, will clearly play a role in moving towards this kind of ab initio prediction in this field. Here the adoption of statistics and data science into the chemical sciences are proving crucial and we have built large databases of parameters characterising ligand and complex properties in a range of different environments [2-6]. In this session, I will use examples drawn from our recent work, including the early stages of our development of a reactivity database, to illustrate this approach and discuss why organometallic catalysis is such a challenging yet rewarding area for prediction.
Website: https://feygroupchem.wordpress.com/
References:
1. J. Jover, N. Fey, Chem. Asian J., 9 (2014), 1714-1723; D. J. Durand, N. Fey, Chem. Rev., 119 (2019), 6561-6594.
2. A. Lai, J. Clifton, P. L. Diaconescu, N. Fey, Chem. Commun., 55 (2019), 7021-7024.
3. O. J. S. Pickup, I. Khazal, E. J. Smith, A. C. Whitwood, J. M. Lynam, K. Bolaky, T. C.
King, B. W. Rawe, N. Fey, Organometallics, 33 (2014), 1751-1791.
4. J. Jover, N. Fey, J. N. Harvey, G. C. Lloyd-Jones, A. G. Orpen, G. J. J. Owen-Smith, P.
Murray, D. R. J. Hose, R. Osborne, M. Purdie, Organometallics, 29 (2010), 6245-6258.
5. J. Jover, N. Fey, J. N. Harvey, G. C. Lloyd-Jones, A. G. Orpen, G. J. J. Owen-Smith, P.
Murray, D. R. J. Hose, R. Osborne, M. Purdie, Organometallics, 31 (2012), 5302-5306.
6. A. I. Green, C. P. Tinworth, S. Warriner, A. Nelson, N. Fey, Chem. Eur. J. 2020, Accepted Article, DOI: 10.1002/chem.202003801.
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