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Poater Teixidor, Albert
Vummaleti, Sai Vikrama Chaitanya Pump, Eva Cavallo, Luigi |
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2014 | |
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 | |
application/pdf | |
1477-9226 (versió paper) 1477-9234 (versió electrònica) |
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http://hdl.handle.net/10256/10342 | |
eng | |
Royal Society of Chemistry (RSC) | |
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 |
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© Dalton Transactions, 2014, vol. 43, p. 11216-11220 | |
Tots els drets reservats | |
Catalitzadors
Catalysts Metà tesi (QuÃmica) Metathesis (Chemistry) Aliphatic compounds Compostos alifà tics Funcional de densitat, Teoria del Density functionals |
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Comparing Ru and Fe-catalyzed olefin metathesis | |
info:eu-repo/semantics/article | |
DUGiDocs |