Abstract

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.