Item
| Ministerio de Ciencia e Innovación (Espanya) | |
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Poater Teixidor, Albert
Vummaleti, Sai Vikrama Chaitanya Pump, Eva Cavallo, Luigi |
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| 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 | |
| http://hdl.handle.net/10256/10342 | |
| eng | |
| Royal Society of Chemistry (RSC) | |
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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 |
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| Tots els drets reservats | |
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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 |
