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The trans Effect in Palladium Phosphine Sulfonate Complexes.

E Rezabal1,2, J M Ugalde3,2, G Frenking4,2

  • 1Farmazia Fakultatea, Kimika Fisikoa Departamentua, Euskal Herriko Unibertsitatea (UPV/EHU) , 01006 Vitoria-Gasteiz, Euskadi, Spain.

The Journal of Physical Chemistry. A
|September 20, 2017
PubMed
Summary

Palladium catalysts efficiently polymerize ethylene and polar monomers. Their activity stems from the trans effect, explained by ligand electronic interactions and orbital competition in palladium phosphine sulfonate complexes.

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Area of Science:

  • Organometallic Chemistry
  • Catalysis
  • Polymer Science

Background:

  • Palladium phosphine sulfonate complexes are effective catalysts for ethylene polymerization.
  • Understanding the electronic structure of these catalysts is crucial for mechanism elucidation.

Purpose of the Study:

  • To investigate the electronic structure and catalytic mechanisms of palladium phosphine sulfonate complexes.
  • To rationalize catalytic activity in terms of the trans effect at the electronic level.

Main Methods:

  • Energy Decomposition Analysis (EDA)
  • Natural Orbitals for Chemical Valence (NOCV) analysis
  • Computational investigation of electronic structure

Main Results:

  • Catalytic activity is explained by the trans effect, originating from σ-donation competition between phosphine (PMe3) and sulfonate (L) ligands.
  • Ligand competition occurs to the same Pd orbital in trans isomers and different orbitals in cis isomers.
  • The phosphine group's dominance limits ligand L interaction, but its stabilization creates a stable trans complex.

Conclusions:

  • The trans effect is the key factor governing the catalytic performance of these palladium complexes.
  • Electronic structure analysis provides a deeper mechanistic understanding of ethylene polymerization catalysis.
  • Ligand design can be optimized by considering σ-donation competition and steric effects for enhanced catalyst stability and activity.