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 proceedingConference contributionpeer-review

4 Scopus citations

Abstract

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
Pages275-280
Number of pages6
StatePublished - Dec 1 2010

Publication series

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

Keywords

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

ASJC Scopus subject areas

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

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