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

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