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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

Manager: Ministerio de Ciencia e Innovación (Espanya)
Author: Poater Teixidor, Albert
Pump, Eva
Vummaleti, Sai Vikrama Chaitanya
Cavallo, Luigi
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
Format: application/pdf
Document access: http://hdl.handle.net/10256/10338
Language: eng
Publisher: Elsevier
Collection: info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2014.06.063
info:eu-repo/semantics/altIdentifier/issn/0009-2614
info:eu-repo/grantAgreement/MICINN//RYC-2009-05226/ES/RYC-2009-05226/
info:eu-repo/grantAgreement/EC/FP7/293900/EU/Ab initio Statics and Molecular Dynamics Simulation of Olefin Metathesis Catalysts for pharmacological purposes/COMPUTEDRUG
Rights: Tots els drets reservats
Subject: Catalitzadors
Catalysts
Metàtesi (Química)
Metathesis (Chemistry)
Funcional de densitat, Teoria del
Density functionals
Polimerització
Polymerization
Title: The activation mechanism of Fe-based olefin metathesis catalysts
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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