The activation mechanism of Fe-based olefin metathesis catalysts

- DFT for the first turnover for olefin metathesis reaction of a Fe-based catalyst.
- Fe-based catalysts behave as the congener Ru with a dissociative mechanism.
- Fe has a more exothermic reaction energy profile with respect to Ru.
- Predicted upper energy barriers were calculated to be lower for Fe.
- Fe displays a problematic scenario about multiplicity states.