The right computational recipe for olefin metathesis with ru-based catalysts: The whole mechanism of ring-closing olefin metathesis

Albert Poater, Eva Pump, Sai V. C. Vummaleti, Luigi Cavallo

Research output: Contribution to journalArticlepeer-review

62 Scopus citations

Abstract

The initiation mechanism of ruthenium methylidene complexes was studied detailing mechanistic insights of all involved reaction steps within a classical olefin metathesis pathway. Computational studies reached a good agreement with the rarely available experimental data and even enabled to complement them. As a result, a highly accurate computational and rather cheap recipe is presented; M06/TZVP//BP86/SVP (PCM, P = 1354 atm).
Original languageEnglish (US)
Pages (from-to)4442-4448
Number of pages7
JournalJournal of Chemical Theory and Computation
Volume10
Issue number10
DOIs
StatePublished - Sep 10 2014

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computer Science Applications

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