Modelling and Rationalizing Organometallic Chemistry with Computation: Where Are We?

Lionel Perrin*, Kevin J.T. Carr, David McKay, Claire L. McMullin, Stuart A. Macgregor, Odile Eisenstein*

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapter

14 Citations (Scopus)


In this chapter, a perspective on how the field of applied computational organometallic chemistry has developed since the mid-1980s is presented. We describe the way in which the modelling of chemical systems has evolved over time, using metallocene chemistry as an example, and highlight the successes and limitations of simple models that were mandatory in the early days of the discipline. A number of more recent case studies are then presented where the full experimental system is now employed and a more quantitative outcome is sought. This includes examples from the Ce-mediated hydrogenation of pyridine, Rh-catalysed C–H bond activation and functionalization, Pd-catalysed azidocarbonylation and phenyl iodide activation at Ru(II) complexes. We conclude with our take on the title question.

Original languageEnglish
Title of host publicationStructure and Bonding
PublisherSpringer Science and Business Media
Number of pages38
Publication statusPublished - 2015

Publication series

NameStructure and Bonding
ISSN (Print)0081-5993
ISSN (Electronic)1616-8550


  • Bond activation
  • Computational chemistry
  • DFT
  • Dispersion correction
  • Mechanism
  • Modelling
  • Organometallics
  • Selectivity


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