Chemical reactivity in solution and under confinement – Applications and computational developments

Add to your list(s) Download to your calendar using vCal

• Professor Fernanda Duarte (Hertford College, University of Oxford)
• Thursday 04 March 2021, 14:00-15:00
• Zoom meeting ID: 920 8107 6877; Passcode: 119678.

If you have a question about this talk, please contact Lingtao Kong.

Recent advances in both experimental and computational techniques pose an exciting yet challenging time for chemistry. Current computational methods enable chemists to interrogate chemical processes at the molecular level and in complex environments. Despite these advances, several challenges remain in order to accurately and efficiently explore chemical reactivity in the condensed-phase.

In this talk, I will discuss our ongoing efforts to build systematic and widely accessible protocols to elucidate reaction mechanisms,1 guide reaction optimisation,2 and catalyst design.3-4 Two major themes include i) automation of reaction mechanism’s prediction and ii) design of supramolecular assemblies as biomimetic alternatives for catalysis and sensing.

References

1. A. J Sterling, Alexander B. Dürr, R.C Smith, E. Anderson, F. Duarte. Rationalizing the diverse reactivity of [1.1.1]propellane through σ–π-delocalization. Chem. Sci., 2020, 11, 4895.

2. T. A. Young, Joseph J. Silcock, Alistair J. Sterling, F. Duarte. autodE: Automated Calculation of Reaction Energy Profiles— Application to Organic and Organometallic Reactions. Angew. Chem. Int. Ed. 2020, 59, 2.

3. T. A. Young, V. Martí-Centelles, J. Wang, P. J. Lusby, F. Duarte. Rationalizing the Activity of an “Artificial Diels-Alderase”: Establishing Efficient and Accurate Protocols for Calculating Supramolecular Catalysis. J. Am. Chem. Soc. 2020, 142, 3, 1300.

4. T.A. Young, R. Gheorghe, F. Duarte. cgbind: A Python Module and Web App for Automated Metallocage Construction and Host-Guest Characterization. J. Chem. Inf. Model. 2020, 60, 7, 354.

This talk is part of the Materials Chemistry Research Interest Group series.

This talk is included in these lists:

• All Talks (aka the CURE list)
• Department of Chemistry
• Featured lists
• Lennard-Jones Centre external
• Materials Chemistry Research Interest Group
• School of Physical Sciences
• Zoom (please clck 'Read More' for Zoom details)
• Zoom meeting ID: 920 8107 6877; Passcode: 119678

Note that ex-directory lists are not shown.