The asymmetric Schrock olefin metathesis catalyst. A computational study

T. P.M. Goumans, Andreas W. Ehlers, Koop Lammertsma

Research output: Contribution to journalArticlepeer-review

45 Citations (Scopus)


The mechanism of the transition metal catalyzed olefin metathesis reaction with the Schrock catalyst is investigated with pure (BP86) and hybrid (B3LYP) density functional theory. On the free-energy surface there is no adduct between ethylene and model catalyst (MeO)2Mo(CH2)NH but instead a single transition on a flat surface giving a metallacyclobutane with a trigonal bipyramidal conformation that has a sizable barrier for conversion to the square pyramidal form. The model was expanded to the active asymmetric Schrock catalyst and investigated with QM/MM, using BP86 for the QM part and AMBER 95 for the MM part, for the experimentally known ring-closing metathesis of a symmetrical triene. The factors effecting chiral induction to the observed product are delineated.

Original languageEnglish
Pages (from-to)3200-3206
Number of pages7
Issue number13
Publication statusPublished - 20 Jun 2005
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry


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