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

Title
Emerging computational approaches for the study of regio- And stereoselectivity in organic synthesis
Authors
Nakliang P.Yoon S.Choi S.
Ewha Authors
최선Pratanphorn Nakliang
SCOPUS Author ID
최선scopus
Issue Date
2021
Journal Title
Organic Chemistry Frontiers
ISSN
2052-4110JCR Link
Citation
Organic Chemistry Frontiers vol. 8, no. 18, pp. 5165 - 5181
Publisher
Royal Society of Chemistry
Indexed
SCIE; SCOPUS scopus
Document Type
Review
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. © 2021 the Partner Organisations.
DOI
10.1039/d1qo00531f
Appears in Collections:
약학대학 > 약학과 > Journal papers
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