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Oxidative addition of aryl chlorides to monoligated palladium(0): A DFT-SCRF study
Technical University of Denmark.ORCID iD: 0000-0002-1553-4027
Göteborg University.
2007 (English)In: Organometallics, ISSN 0276-7333, E-ISSN 1520-6041, Vol. 26, no 3, 550-553 p.Article in journal (Refereed) Published
Abstract [en]

Oxidative addition of aryl chlorides to palladium has been investigated by hybrid density functional theory methods (B3LYP), including a continuum model describing the solvent implicitly. A series of para-substituted aryl chlorides were studied to see the influence of electronic effects on the reaction. It was found that the experimentally observed higher reactivity of the more electron deficient aryl chlorides is due to their ability to accept back-donation from Pd-0 and form reasonably strong pre-reactive complexes. This effect is less pronounced in the transition state; when it is measured from the pre-reactive complex, the barrier to oxidative addition is actually higher for the electron-deficient aryl chlorides, but the overall reaction barrier is still lower than for the electron-rich aryl chlorides.

Place, publisher, year, edition, pages
2007. Vol. 26, no 3, 550-553 p.
Keyword [en]
Addition reactions, Electron transitions, Oxidation, Palladium, Reaction kinetics, Substitution reactions
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-48879DOI: 10.1021/om0604932ISI: 000243577000015OAI: diva2:488403
QC 20120202Available from: 2012-02-01 Created: 2011-11-23 Last updated: 2012-02-02Bibliographically approved

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Ahlquist, MårtenNorrby, Per-Ola
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