Modeling metal-metal multiple bonds with multireference quantum chemical methods

Research output: Chapter in Book/Report/Conference proceedingChapter

3 Scopus citations


Several examples of metal-metal multiple bonds will be presented. Their properties will be analyzed based on multireference quantum chemical calculations, from which it is possible to quantify the degree of multiple bonding by using the concept of effective bond order. The Re-Re bond in Re2Cl82- is discussed first. This system was discovered in 1965 by F. A. Cotton and C. B. Harris and marked the beginning of the era of multiple bonds. Group VI diatomic molecules, namely, Cr2, Mo2 and W2 are then reported. The differences in their multiple bonds will be analyzed. Metal-metal bonds in complexes containing these bimetallic units, recently synthesized by various groups, are also reviewed, together with some systems presenting a Fe-Fe multiple bonding. The importance of ligand effects in the formation of metal-metal multiple bonds are examined. Synthetically, compounds with the metals in low formal oxidation states can be obtained only because of the ligand choice. The role of quantum chemistry in understanding metal-metal multiple bonds and its latest achievements are discussed.

Original languageEnglish (US)
Title of host publicationThe Chemical Bond
Subtitle of host publicationChemical Bonding Across the Periodic Table
Number of pages16
ISBN (Electronic)9783527664658
ISBN (Print)9783527333158
StatePublished - Jul 8 2014

Bibliographical note

Publisher Copyright:
© 2014 Wiley-VCH Verlag GmbH & Co.KGaA. All rights reserved.


  • Active spaces
  • Electron correlation
  • Metal-metal multiple bonds
  • Multireference methods
  • The chromium dimer
  • The rhenium-rhenium quadruple bond


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