Abstract
Density functional theory calculations have been used to describe the first turnover for olefin metathesis reaction of a homogenous Fe-based catalyst bearing a N-heterocyclic carbene ligand with methoxyethene as a substrate. Equal to conventional Ru-based catalysts, the activation of its Fe congener occurs through a dissociative mechanism, however with a more exothermic reaction energy profile. Predicted upper energy barriers were calculated to be on average ∼2 kcal/mol more beneficial for Fe catalyzed metathesis. Overall, this present computational study emphasises on advantages of Fe-based metathesis and gives a potential recipe for the design of an efficient Fe-based olefin metathesis catalysts.
Original language | English |
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Pages (from-to) | 29-32 |
Journal | Chemical Physics Letters |
Volume | 610-611 |
DOIs | |
Publication status | Published - 2014 |
Fields of Expertise
- Information, Communication & Computing
Treatment code (Nähere Zuordnung)
- Theoretical