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Comparing Ru and Fe-catalyzed olefin metathesis

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

Royal Society of Chemistry (RSC)

Manager: Ministerio de Ciencia e Innovación (Espanya)
Author: Poater Teixidor, Albert
Vummaleti, Sai Vikrama Chaitanya
Pump, Eva
Cavallo, Luigi
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
Format: application/pdf
Document access: http://hdl.handle.net/10256/10342
Language: eng
Publisher: Royal Society of Chemistry (RSC)
Collection: info:eu-repo/semantics/altIdentifier/doi/10.1039/c4dt00325j
info:eu-repo/semantics/altIdentifier/issn/1477-9226
info:eu-repo/semantics/altIdentifier/eissn/1477-9234
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)
Aliphatic compounds
Compostos alifàtics
Funcional de densitat, Teoria del
Density functionals
Title: Comparing Ru and Fe-catalyzed olefin metathesis
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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