Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations

Albert Poater, Andrea Correa, Eva Pump, Luigi Cavallo

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

In regard to [(N-heterocyclic carbene)Ru]-based catalysts, it is still a matter of debate if the substrate binding is preferentially cis or trans to the N-heterocyclic carbene ligand. By means of static and molecular dynamic DFT calculations, a simple olefin, like ethylene, is shown to be prone to the trans binding. Bearing in mind the higher reactivity of trans isomers in olefin metathesis, this insight helps to construct small alkene substrates with increased reactivity. © 2014 Springer Science+Business Media New York.
Original languageEnglish (US)
Pages (from-to)389-395
Number of pages7
JournalChemistry of Heterocyclic Compounds
Volume50
Issue number3
DOIs
StatePublished - May 25 2014

ASJC Scopus subject areas

  • Organic Chemistry

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