Issue 18, 2021

Emerging computational approaches for the study of regio- and stereoselectivity in organic synthesis

Abstract

Computational chemistry has become important in organic synthesis as it provides a detailed understanding of molecular structures and properties and detailed reaction mechanisms. Besides mechanistic verifications, computational techniques can be used as complementary tools to predict reagents that make reactions happen based on calculated reaction profiles. Moreover, new catalyst design processes can be accelerated by incorporating these theoretical techniques into the searching protocols. Currently, advanced computer technology enables the fast development of highly accurate computational applications in complex molecular systems at a lower cost. In this review, we highlighted examples of recent applications that demonstrate the advantages, limitations, and solutions of these techniques, especially in multiscale approaches.

Graphical abstract: Emerging computational approaches for the study of regio- and stereoselectivity in organic synthesis

Article information

Article type
Review Article
Submitted
07 4 2021
Accepted
06 6 2021
First published
18 6 2021
This article is Open Access
Creative Commons BY-NC license

Org. Chem. Front., 2021,8, 5165-5181

Emerging computational approaches for the study of regio- and stereoselectivity in organic synthesis

P. Nakliang, S. Yoon and S. Choi, Org. Chem. Front., 2021, 8, 5165 DOI: 10.1039/D1QO00531F

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