title: Comparing Ru and Fe-catalyzed olefin metathesis.
abstract: Density functional theory calculations have been used to explore the potential of Fe-based complexes with an N-heterocyclic carbene ligand, as olefin metathesis catalysts. Apart from a less endothermic reaction energy profile, a small reduction in the predicted upper energy barriers (≈ 2 kcal mol(-1)) is calculated in the Fe catalyzed profile with respect to the Ru catalysed profile. Overall, this study indicates that Fe-based catalysts have the potential to be very effective olefin metathesis catalysts.
authors.affiliation: Institut de Química Computacional i Catàlisi (IQCC), Departament de Química, University of Girona, Campus de Montilivi, E-17071 Girona, Catalonia, Spain. albert.poater@udg.edu.
authors.forename: Albert
authors.initials: A
authors.lastname: Poater
authors.forename: Sai Vikrama
authors.initials: SV
authors.lastname: Chaitanya Vummaleti
authors.forename: Eva
authors.initials: E
authors.lastname: Pump
authors.forename: Luigi
authors.initials: L
authors.lastname: Cavallo