DC Field | Value | Language |
---|---|---|
dc.contributor.author | AbuSalim, Deyaa I. | ko |
dc.contributor.author | Hong, Sungwoo | ko |
dc.contributor.author | Baik, Mu-Hyun | ko |
dc.date.accessioned | 2018-11-12T04:53:03Z | - |
dc.date.available | 2018-11-12T04:53:03Z | - |
dc.date.created | 2018-11-07 | - |
dc.date.created | 2018-11-07 | - |
dc.date.created | 2018-11-07 | - |
dc.date.created | 2018-11-07 | - |
dc.date.issued | 2018-09 | - |
dc.identifier.citation | CHEMISTRY-AN ASIAN JOURNAL, v.13, no.17, pp.2505 - 2510 | - |
dc.identifier.issn | 1861-4728 | - |
dc.identifier.uri | http://hdl.handle.net/10203/246580 | - |
dc.description.abstract | The 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.language | English | - |
dc.publisher | WILEY-V C H VERLAG GMBH | - |
dc.title | Palladium-Catalyzed Divergent Arylation of Triazolopyridines: A Computational Study | - |
dc.type | Article | - |
dc.identifier.wosid | 000443679400044 | - |
dc.identifier.scopusid | 2-s2.0-85052701208 | - |
dc.type.rims | ART | - |
dc.citation.volume | 13 | - |
dc.citation.issue | 17 | - |
dc.citation.beginningpage | 2505 | - |
dc.citation.endingpage | 2510 | - |
dc.citation.publicationname | CHEMISTRY-AN ASIAN JOURNAL | - |
dc.identifier.doi | 10.1002/asia.201800498 | - |
dc.contributor.localauthor | Hong, Sungwoo | - |
dc.contributor.localauthor | Baik, Mu-Hyun | - |
dc.contributor.nonIdAuthor | AbuSalim, Deyaa I. | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | arylation | - |
dc.subject.keywordAuthor | carbenes | - |
dc.subject.keywordAuthor | density functional calculations | - |
dc.subject.keywordAuthor | palladium | - |
dc.subject.keywordAuthor | reaction mechanisms | - |
dc.subject.keywordPlus | RHODIUM(II) AZAVINYL CARBENES | - |
dc.subject.keywordPlus | EFFECTIVE CORE POTENTIALS | - |
dc.subject.keywordPlus | SOLVATION FREE-ENERGIES | - |
dc.subject.keywordPlus | H BOND ACTIVATION | - |
dc.subject.keywordPlus | ONE-POT SYNTHESIS | - |
dc.subject.keywordPlus | OXIDATIVE ADDITION | - |
dc.subject.keywordPlus | MOLECULAR CALCULATIONS | - |
dc.subject.keywordPlus | SULFONYL AZIDE | - |
dc.subject.keywordPlus | ARYL HALIDES | - |
dc.subject.keywordPlus | BASIS-SETS | - |
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