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Theoretical evidence for low-ligated palladium(0): [Pd-L] as the active species in oxidative addition reactions
Technical University of Denmark.ORCID iD: 0000-0002-1553-4027
Technical University of Denmark.
Technical Univeristy of Denmark.
2006 (English)In: Organometallics, ISSN 0276-7333, E-ISSN 1520-6041, Vol. 25, no 8, 2066-2073 p.Article in journal (Refereed) Published
Abstract [en]

The oxidative addition of PhI to Pd-O has been studied by DFT with a continuum representation of the solvent. It is shown that the preferred number of ligands on palladium is lower than would be expected from "conventional wisdom" and the 18-electron rule. The most favored oxidative addition is obtained when Pd is coordinated by only the aryl iodide and one additional ligand in a linear arrangement. The calculations indicate that p-orbitals on the central metal are not involved in bonding in any of the complexes described herein, in good agreement with classic ligand field theory and also with a recent bonding analysis by Weinhold and Landis, but in apparent violation of the 18-electron rule.

Place, publisher, year, edition, pages
2006. Vol. 25, no 8, 2066-2073 p.
Keyword [en]
Addition reactions, Chemical bonds, Oxidation, Probability density function
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-48882DOI: 10.1021/om060126qISI: 000236700400032OAI: diva2:488414
QC 20120202Available from: 2012-02-01 Created: 2011-11-23 Last updated: 2012-02-02Bibliographically approved

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Ahlquist, MårtenTanner, DavidNorrby, Per-Ola
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