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Theoretical evidenc...
Theoretical evidence for low-ligated palladium(0) : [Pd-L] as the active species in oxidative addition reactions
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- Ahlquist, Mårten (författare)
- Technical University of Denmark
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Fristrup, P (författare)
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- Tanner, David (författare)
- Technical University of Denmark
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- Norrby, Per-Ola (författare)
- Technical Univeristy of Denmark
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(creator_code:org_t)
- 2006-03-17
- 2006
- Engelska.
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Ingår i: Organometallics. - : American Chemical Society (ACS). - 0276-7333 .- 1520-6041. ; 25:8, s. 2066-2073
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- Addition reactions
- Chemical bonds
- Oxidation
- Probability density function
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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