Communication

Dispersion and Back-Donation Gives Tetracoordinate [Pd(PPh3)4]

  1. Dr. Mårten S. G. Ahlquist1,*,
  2. Prof. Dr. Per-Ola Norrby2,*

Article first published online: 13 OCT 2011

DOI: 10.1002/anie.201105928

Issue

Angewandte Chemie International Edition

Angewandte Chemie International Edition

Volume 50, Issue 49, pages 11794–11797, December 2, 2011

Additional Information

How to Cite

Ahlquist, M. S. G. and Norrby, P.-O. (2011), Dispersion and Back-Donation Gives Tetracoordinate [Pd(PPh3)4]. Angewandte Chemie International Edition, 50: 11794–11797. doi: 10.1002/anie.201105928

Author Information

  1. 1

    Division of Theoretical Chemistry & Biology, School of Biotechnology, Royal Institute of Technology, S-10691 Stockholm (Sweden)

  2. 2

    Department of Chemistry, University of Gothenburg, Kemigården 4, #8076, SE-412 96 Göteborg (Sweden)

*Division of Theoretical Chemistry & Biology, School of Biotechnology, Royal Institute of Technology, S-10691 Stockholm (Sweden)

Publication History

  1. Issue published online: 28 NOV 2011
  2. Article first published online: 13 OCT 2011
  3. Manuscript Received: 22 AUG 2011

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Keywords:

  • 18-electron rule;
  • density functional theory;
  • dispersion interactions;
  • ligand dissociation;
  • palladium

Graphical Abstract

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18e R.I.P. The apparent compliance of [Pd(PPh3)4] (“tetrakis”) with the 18-electron rule is not due to an electronic preference on the central metal. Pd is valence-saturated already by two ligands. Further ligand addition gives a minor energy gain, and is only possible due to strong back-bonding. Dispersion corrections are needed for properly describing the interactions between the ligands.

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