Please use this identifier to cite or link to this item: http://hdl.handle.net/11455/34495
DC FieldValueLanguage
dc.contributor.authorHuang, Y.L.en_US
dc.contributor.author洪豐裕zh_TW
dc.contributor.authorWeng, C.M.en_US
dc.contributor.authorHong, F.E.en_US
dc.date2008zh_TW
dc.date.accessioned2014-06-06T07:47:50Z-
dc.date.available2014-06-06T07:47:50Z-
dc.identifier.issn0947-6539zh_TW
dc.identifier.urihttp://hdl.handle.net/11455/34495-
dc.description.abstractDFT studies with the B3LYP functional have been carried out on the Suzuki-Miyaura cross-coupling reactions of phenyl chloride and phenylboronic acid catalyzed by palladium complexes with N- or P-chelating ligands. The full catalytic cycle, from the addition of reactants to the catalyst to the release of the cross-coupled product from the complexed intermediate, has been examined. The stages within the Cycle, Such as oxidative addition, transmetalation, and reductive elimination, were validated by linking the mechanistically relevant intermediates and transition states. Various derivatives of diimine, diphosphine, and diamine were considered as potential model ligands. The catalytic reaction employing diimine as the chelating ligand has been verified as the one with the most energetically feasible route.en_US
dc.language.isoen_USzh_TW
dc.relationChemistry-a European Journalen_US
dc.relation.ispartofseriesChemistry-a European Journal, Volume 14, Issue 14, Page(s) 4426-4434.en_US
dc.relation.urihttp://dx.doi.org/10.1002/chem.200800011en_US
dc.subjectcross-couplingen_US
dc.subjectdensity functional calculationsen_US
dc.subjectN ligandsen_US
dc.subjectP ligandsen_US
dc.subjectpalladiumen_US
dc.subjectproton-abstraction mechanismen_US
dc.subjectoxidative additionen_US
dc.subjectstille reactionen_US
dc.subjectarylen_US
dc.subjectchloridesen_US
dc.subjectheck reactionen_US
dc.subjectc-cen_US
dc.subjectcomputational characterizationen_US
dc.subjectintramolecular arylationen_US
dc.subjectreductive eliminationen_US
dc.subjectorganoboron compoundsen_US
dc.titleDensity functional studies on palladium-catalyzed Suzuki-Miyaura cross-coupling reactions assisted by N- or P-chelating ligandsen_US
dc.typeJournal Articlezh_TW
dc.identifier.doi10.1002/chem.200800011zh_TW
item.cerifentitytypePublications-
item.grantfulltextnone-
item.languageiso639-1en_US-
item.fulltextno fulltext-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.openairetypeJournal Article-
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