Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
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 (engelsk)Inngår i: Organometallics, ISSN 0276-7333, E-ISSN 1520-6041, Vol. 25, nr 8, s. 2066-2073Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2006. Vol. 25, nr 8, s. 2066-2073
Emneord [en]
Addition reactions, Chemical bonds, Oxidation, Probability density function
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-48882DOI: 10.1021/om060126qISI: 000236700400032OAI: oai:DiVA.org:kth-48882DiVA, id: diva2:488414
Merknad
QC 20120202Tilgjengelig fra: 2012-02-01 Laget: 2011-11-23 Sist oppdatert: 2017-12-08bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekst

Personposter BETA

Ahlquist, Mårten

Søk i DiVA

Av forfatter/redaktør
Ahlquist, MårtenTanner, DavidNorrby, Per-Ola
I samme tidsskrift
Organometallics

Søk utenfor DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 396 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf