DUGi: Item | DUGiDocs - Comparing Ru and Fe-catalyzed olefin metathesis

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Author:	Poater Teixidor, Albert Vummaleti, Sai Vikrama Chaitanya Pump, Eva Cavallo, Luigi
Date:	2014
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
ISSN:	1477-9226 (versió paper) 1477-9234 (versió electrònica)
Document access:	http://hdl.handle.net/10256/10342
Language:	eng
Publisher:	Royal Society of Chemistry (RSC)
Collection:	MICINN/PN 2012-2015/RYC-2009-05226 Reproducció digital del document publicat a: http://dx.doi.org/10.1039/c4dt00325j Articles publicats (D-Q) info:eu-repo/grantAgreement/EC/FP7/293900
Is part of:	© Dalton Transactions, 2014, vol. 43, p. 11216-11220
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