The intriguing modeling of cis-trans selectivity in ruthenium-catalyzed olefin metathesis

Naeimeh Bahri-Laleh, Raffaele Credendino, Luigi Cavallo*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

29 Scopus citations

Abstract

In this study we have investigated computationally the origin of the cis-trans selectivity in the Ru-catalyzed cross metathesis (CM) of a prototype monosubstituted olefin, i.e., propene. Our calculations suggest that the origin of the preferential formation of trans- olefins is in the product release step, which prevents the initially formed cis-olefin from escaping the metal, and returns it to the reaction pool until the trans-olefin is formed.

Original languageEnglish (US)
Pages (from-to)40-45
Number of pages6
JournalBeilstein Journal of Organic Chemistry
Volume7
DOIs
StatePublished - Jan 11 2011

Keywords

  • Cis-trans selectivity
  • Cross metathesis
  • DFT calculations
  • Olefin metathesis
  • Ru-catalyst

ASJC Scopus subject areas

  • Organic Chemistry

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