Palladium-Catalyzed Divergent Arylation of Triazolopyridines: A Computational Study

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dc.contributor.authorAbuSalim, Deyaa I.ko
dc.contributor.authorHong, Sungwooko
dc.contributor.authorBaik, Mu-Hyunko
dc.date.accessioned2018-11-12T04:53:03Z-
dc.date.available2018-11-12T04:53:03Z-
dc.date.created2018-11-07-
dc.date.created2018-11-07-
dc.date.created2018-11-07-
dc.date.issued2018-09-
dc.identifier.citationCHEMISTRY-AN ASIAN JOURNAL, v.13, no.17, pp.2505 - 2510-
dc.identifier.issn1861-4728-
dc.identifier.urihttp://hdl.handle.net/10203/246580-
dc.description.abstractThe mechanisms for new palladium-catalyzed divergent reactions of triazolopyridines were investigated by means of DFT calculations. Previously, it was observed experimentally that cross-coupling at the C7-position of triazolopyridines occurred when a strong base was used, whereas the reaction could be diverted to the C3-position if a weak base was employed. Calculations suggest that a strong base, such as tert-butoxide, can easily deprotonate C7-H, independent of the palladium metal, and deliver the preactivated substrate to palladium, which can reductively eliminate the final product. Without a strong base, the palladium(II) center reacts with the ring-opened diazo imine isomer of triazolopyridine to initially form a palladium(II)-carbene intermediate, which undergoes migratory insertion followed by -hydride elimination to afford a 1,1-disubstituted alkene.-
dc.languageEnglish-
dc.publisherWILEY-V C H VERLAG GMBH-
dc.titlePalladium-Catalyzed Divergent Arylation of Triazolopyridines: A Computational Study-
dc.typeArticle-
dc.identifier.wosid000443679400044-
dc.identifier.scopusid2-s2.0-85052701208-
dc.type.rimsART-
dc.citation.volume13-
dc.citation.issue17-
dc.citation.beginningpage2505-
dc.citation.endingpage2510-
dc.citation.publicationnameCHEMISTRY-AN ASIAN JOURNAL-
dc.identifier.doi10.1002/asia.201800498-
dc.contributor.localauthorHong, Sungwoo-
dc.contributor.localauthorBaik, Mu-Hyun-
dc.contributor.nonIdAuthorAbuSalim, Deyaa I.-
dc.description.isOpenAccessN-
dc.type.journalArticleArticle-
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CH-Journal Papers(저널논문)
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