Emerging computational approaches for the study of regio- And stereoselectivity in organic synthesis
- 등재 SCIE, SCOPUS
- 발행기관 Royal Society of Chemistry
- 발행년도 2021
- 총서유형 Journal
- URI http://www.dcollection.net/handler/ewha/000000183328
- 본문언어 영어
- Published As http://dx.doi.org/10.1039/d1qo00531f
초록/요약
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.
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