Item
| Ministerio de Ciencia e Innovación (Espanya) | |
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Poater Teixidor, Albert
Pump, Eva Vummaleti, Sai Vikrama Chaitanya Cavallo, Luigi |
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| 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 | |
| application/pdf | |
| http://hdl.handle.net/10256/10338 | |
| eng | |
| Elsevier | |
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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 |
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| Tots els drets reservats | |
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Catalitzadors
Catalysts Metà tesi (QuÃmica) Metathesis (Chemistry) Funcional de densitat, Teoria del Density functionals Polimerització Polymerization |
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| The activation mechanism of Fe-based olefin metathesis catalysts | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
