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Is the allylpalladium structure altered between solid and solutions?

Eric Clot1, Odile Eisenstein, Tsu-Chien Weng

  • 1LSDSMS (UMR 5636), case courrier 14, Université Montpellier 2, 34095 Montpellier Cedex 5, France.

Journal of the American Chemical Society
|July 22, 2004
PubMed
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This study challenges previous interpretations of EXAFS data for a palladium-allyl complex. Computational methods suggest the allyl ligand primarily adopts a standard eta(3) structure, not the proposed eta(2) form.

Area of Science:

  • Organometallic Chemistry
  • Computational Chemistry
  • Spectroscopy

Background:

  • Previous EXAFS measurements suggested an eta(2) allyl structure for a palladium complex in THF.
  • This interpretation was based on a specific minimum in the EXAFS parameter space.

Purpose of the Study:

  • To re-evaluate the structure of the allyl ligand in a palladium complex using advanced computational methods.
  • To investigate the validity of the eta(2) structure proposed by previous EXAFS studies.

Main Methods:

  • Density Functional Theory (DFT) calculations were performed on the palladium complex.
  • Quantum Mechanics/Molecular Mechanics (QM/MM) calculations were employed using a simplified ligand model.
  • The influence of the triflate counteranion and THF solvent was modeled.

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Main Results:

  • DFT and QM/MM calculations consistently predict a conventional eta(3)-allyl structure.
  • The proposed eta(2) structure was not supported as a global minimum by the calculations.
  • Analysis revealed multiple minima in the EXAFS parameter space with similar fits but differing structural parameters.

Conclusions:

  • The previously reported eta(2)-allyl structure is unlikely to be correct.
  • The EXAFS data analysis may have been influenced by unrealistic fitting parameters.
  • A standard eta(3)-allyl coordination is the more probable structure for the palladium complex.