Molecular Understanding and Practical In Silico Catalyst Design in Computational Organocatalysis and Phase Transfer Catalysis—Challenges and Opportunities

Molecular Understanding and Practical In Silico Catalyst Design in Computational Organocatalysis and Phase Transfer Catalysis—Challenges and Opportunities

Molecules

10.3390/molecules28041715

http://dx.doi.org/10.3390/molecules28041715

Choon Wee Kee

Analytical Chemistry, Molecular Medicine, Physical and Theoretical Chemistry, Organic Chemistry, Pharmaceutical Science, Chemistry (miscellaneous), drug discovery

10 February 2023

Kee, C. W. (2023). Molecular Understanding and Practical In Silico Catalyst Design in Computational Organocatalysis and Phase Transfer Catalysis—Challenges and Opportunities. Molecules, 28(4), 1715. https://doi.org/10.3390/molecules28041715

Through the lens of organocatalysis and phase transfer catalysis, we will examine the key components to calculate or predict catalysis-performance metrics, such as turnover frequency and measurement of stereoselectivity, via computational chemistry. The state-of-the-art tools available to calculate potential energy and, consequently, free energy, together with their caveats, will be discussed via examples from the literature. Through various examples from organocatalysis and phase transfer catalysis, we will highlight the challenges related to the mechanism, transition state theory, and solvation involved in translating calculated barriers to the turnover frequency or a metric of stereoselectivity. Examples in the literature that validated their theoretical models will be showcased. Lastly, the relevance and opportunity afforded by machine learning will be discussed.

Attribution 4.0 International (CC BY 4.0)

There was no specific funding for the research done

https://oar.a-star.edu.sg/communities-collections/articles/18944

1420-3049

Institute of Sustainability for Chemicals, Energy and Environment