Issue 42, 2023

Quantum chemical calculations for reaction prediction in the development of synthetic methodologies

Abstract

Quantum chemical calculations have been used in the development of synthetic methodologies to analyze the reaction mechanisms of the developed reactions. Their ability to estimate chemical reaction pathways, including transition state energies and connected equilibria, has led researchers to embrace their use in predicting unknown reactions. This perspective highlights strategies that leverage quantum chemical calculations for the prediction of reactions in the discovery of new methodologies. Selected examples demonstrate how computation has driven the development of unknown reactions, catalyst design, and the exploration of synthetic routes to complex molecules prior to often laborious, costly, and time-consuming experimental investigations.

Graphical abstract: Quantum chemical calculations for reaction prediction in the development of synthetic methodologies

Article information

Article type
Perspective
Submitted
29 6 2023
Accepted
29 9 2023
First published
30 9 2023
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2023,14, 11601-11616

Quantum chemical calculations for reaction prediction in the development of synthetic methodologies

H. Hayashi, S. Maeda and T. Mita, Chem. Sci., 2023, 14, 11601 DOI: 10.1039/D3SC03319H

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