Theoretical Attempts: "In Silico Olefin Metathesis"-How Can Computers Help in the Understanding of Metathesis Mechanisms and in Catalysts Development?

Albert Poater*, Laura Falivene, Luigi Cavallo

*Corresponding author for this work

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

2 Scopus citations

Abstract

This chapter presents the main achievements obtained computationally in the field of Ru-catalyzed olefins metathesis, starting with the events associated with activation of the (pre)catalyst. It describes events inside the catalytic cycle and description of the mechanisms leading to catalyst deactivation. It also focuses on catalysts bearing an N-heterocyclic carbene (NHC) ligand. The accepted mechanism for both Mo and Ru catalysts can be divided into three separate events: initiation, propagation, and termination. A small energy barrier prevents the coordinated olefin from reacting with the Ru-alkylidene bond, thus precipitating into the metallacycle, which is the most stable structure along the reaction pathway. NHC-based Ru-catalysts are highly dynamic structures with practical consequences in catalysis.

Original languageEnglish (US)
Title of host publicationOlefin Metathesis
Subtitle of host publicationTheory and Practice
PublisherWiley-Blackwell
Pages483-494
Number of pages12
ISBN (Electronic)9781118711613
ISBN (Print)9781118207949
DOIs
StatePublished - May 19 2014

Keywords

  • Catalysts development
  • In silico olefins metathesis
  • Mo catalysts
  • N-heterocyclic carbene (NHC) ligand
  • Ru catalysts

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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