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Dispersion and Back-Donation Gives Tetracoordinate [Pd(PPh3)4]
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1553-4027
Department of Chemistry, University of Gothenburg, Sweden.
2011 (English)In: Angewandte Chemie International Edition, ISSN 1433-7851, E-ISSN 1521-3773, Vol. 50, no 49, 11794-11797 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2011. Vol. 50, no 49, 11794-11797 p.
Keyword [en]
18-electron rule, density functional theory, dispersion interactions, ligand dissociation, palladium
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-74374DOI: 10.1002/anie.201105928ISI: 000298084900047ScopusID: 2-s2.0-82455175699OAI: diva2:489478

QC 20120207

Available from: 2012-02-03 Created: 2012-02-03 Last updated: 2014-10-07Bibliographically approved

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Ahlquist, MårtenNorrby, Per-Ola
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