Probing the mechanism of the double C-H (de)activation route of a Ru-based olefin metathesis catalyst

Albert Poater*, Luigi Cavallo

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

4 Scopus citations


A theoretical study of a double C-H activation mechanism that deactivates a family of second generation Ru-based catalysts is presented. DFT calculations are used to rationalize the complex mechanistic pathway from the starting precatalyst to the experimentally characterized decomposition products. In particular, we show that all the intermediates proposed by Grubbs and coworkers are indeed possible intermediates in the deactivation pathway, although the sequence of steps is somewhat different.

Original languageEnglish (US)
Title of host publicationGreen Metathesis Chemistry
Subtitle of host publicationGreat Challenges in Synthesis, Catalysis and Nanotechnology
PublisherSpringer Verlag
Number of pages6
ISBN (Print)9789048134311
StatePublished - 2010
Externally publishedYes

Publication series

NameNATO Science for Peace and Security Series A: Chemistry and Biology
ISSN (Print)1874-6489


  • Computational chemistry
  • Decomposition reactions
  • Density functional theory
  • N-heterocyclic carbenes (NHC)
  • Olefin metathesis
  • Ruthenium catalysts

ASJC Scopus subject areas

  • General Chemistry
  • Biochemistry, Genetics and Molecular Biology (miscellaneous)
  • Safety, Risk, Reliability and Quality


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