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New progress in theoretical studies on palladium-catalyzed C−C bond-forming reaction mechanisms
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
2016 (English)In: Science China Chemistry, ISSN 1674-7291, 1-16 p.Article in journal (Refereed) Published
Abstract [en]

This review reports a series of mechanistic studies on Pd-catalyzed C−C cross-coupling reactions via density functional theory (DFT) calculations. A brief introduction of fundamental steps involved in these reactions is given, including oxidative addition, transmetallation and reductive elimination. We aim to provide an important review of recent progress on theoretical studies of palladium-catalyzed carbon–carbon cross-coupling reactions, including the C−C bond formation via C−H bond activation, decarboxylation, Pd(II)/Pd(IV) catalytic cycle and double palladiums catalysis.

Place, publisher, year, edition, pages
Science in China Press , 2016. 1-16 p.
Keyword [en]
C−H bond activation, decarboxylation, density functional theory, palladium catalysis, reaction mechanism, Carboxylation, Catalysis, Chemical activation, Chemical bonds, Chemical reactions, Palladium compounds, Bond-forming reactions, Cross coupling reactions, H-bonds, Palladium-catalyzed, Reductive elimination
National Category
Organic Chemistry
URN: urn:nbn:se:kth:diva-197127DOI: 10.1007/s11426-016-0018-2ISI: 000387571100012ScopusID: 2-s2.0-84979210739OAI: diva2:1056253

QC 20161214

Available from: 2016-12-14 Created: 2016-11-30 Last updated: 2016-12-22Bibliographically approved

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