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DUGi: Ítem | Recercat - The activation mechanism of Fe-based olefin metathesis catalysts

Ítem


The activation mechanism of Fe-based olefin metathesis catalysts

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

Elsevier

Director: Ministerio de Ciencia e Innovación (Espanya)
Autor: Poater Teixidor, Albert
Pump, Eva
Vummaleti, Sai Vikrama Chaitanya
Cavallo, Luigi
Resum: 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
Accés al document: http://hdl.handle.net/2072/295621
Llenguatge: eng
Editor: Elsevier
Drets: Tots els drets reservats
Matèria: Catalitzadors
Catalysts
Metàtesi (Química)
Metathesis (Chemistry)
Funcional de densitat, Teoria del
Density functionals
Polimerització
Polymerization
Títol: The activation mechanism of Fe-based olefin metathesis catalysts
Tipus: info:eu-repo/semantics/article
Repositori: Recercat

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