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Review

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

by
Choon Wee Kee
Institute of Sustainability for Chemicals, Energy and Environment (ISCE2), Agency for Science, Technology and Research (A*STAR), 1 Pesek Road, Jurong Island, Singapore 627833, Republic of Singapore
Molecules 2023, 28(4), 1715; https://doi.org/10.3390/molecules28041715
Submission received: 31 December 2022 / Revised: 3 February 2023 / Accepted: 5 February 2023 / Published: 10 February 2023
(This article belongs to the Topic Catalysis: Homogeneous and Heterogeneous)
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Abstract

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.
Keywords: organocatalysis; phase transfer catalysis; DFT; machine learning; organic reactions; solvation; potential energy; computational chemistry; free energy; kinetics organocatalysis; phase transfer catalysis; DFT; machine learning; organic reactions; solvation; potential energy; computational chemistry; free energy; kinetics

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MDPI and ACS Style

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

AMA Style

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

Chicago/Turabian Style

Kee, Choon Wee. 2023. "Molecular Understanding and Practical In Silico Catalyst Design in Computational Organocatalysis and Phase Transfer Catalysis—Challenges and Opportunities" Molecules 28, no. 4: 1715. https://doi.org/10.3390/molecules28041715

APA Style

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

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