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Comparing Ru and Fe-catalyzed olefin metathesis
Poater Teixidor, Albert; Vummaleti, Sai Vikrama Chaitanya; Pump, Eva; Cavallo, Luigi
Ministerio de Ciencia e Innovación (Espanya)
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
Catalitzadors
Catalysts
Metàtesi (Química)
Metathesis (Chemistry)
Aliphatic compounds
Compostos alifàtics
Funcional de densitat, Teoria del
Density functionals
Tots els drets reservats
info:eu-repo/semantics/closedAccess
Artículo
info:eu-repo/semantics/publishedVersion
Royal Society of Chemistry (RSC)
         

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