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

  • Lionel PerrinEmail author
  • Kevin J. T. Carr
  • David McKay
  • Claire L. McMullin
  • Stuart A. MacgregorEmail author
  • Odile EisensteinEmail author
Part of the Structure and Bonding book series (STRUCTURE, volume 167)


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.


Bond activation Computational chemistry DFT Dispersion correction Mechanism Modelling Organometallics Selectivity 


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© Springer-Verlag Berlin Heidelberg 2015

Authors and Affiliations

  1. 1.CNRS UMR 5246, Institut de Chimie et Biochimie Moléculaires et Supramoléculaires, CPE LyonUniversité Claude Bernard Lyon 1Villeurbanne cedexFrance
  2. 2.Institute of Chemical SciencesHeriot-Watt UniversityEdinburghUK
  3. 3.School of ChemistryUniversity of St. AndrewsSt. AndrewsUK
  4. 4.Institut Charles Gerhardt, CNRS UMR 5253Université de MontpellierMontpellierFrance

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