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| Ministerio de Ciencia e Innovación (Espanya) | |
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Poater Teixidor, Albert
Correa, Andrea Pump, Eva Cavallo, Luigi |
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In regard to [(N-heterocyclic carbene)Ru]-based catalysts, it is still a matter of debate if the substrate binding is preferentially cis or trans to the N-heterocyclic carbene ligand. By means of static and molecular dynamic DFT calculations, a simple olefin, like ethylene, is shown to be prone to the trans binding. Bearing in mind the higher reactivity of trans isomers in olefin metathesis, this insight helps to construct small alkene substrates with increased reactivity L. Cavallo thanks the INSTM (CINECA Grant) for financial support. A. Poater thanks the Spanish MINECO for a Ramon y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900) |
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| application/pdf | |
| http://hdl.handle.net/10256/10341 | |
| eng | |
| Springer Verlag | |
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info:eu-repo/semantics/altIdentifier/doi/10.1007/s10593-014-1491-6 info:eu-repo/semantics/altIdentifier/issn/0009-3122 info:eu-repo/semantics/altIdentifier/eissn/1573-8353 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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Metà tesi (QuÃmica)
Metathesis (Chemistry) Catalitzadors Catalysts Compostos alifà tics Aliphatic compounds QuÃmica organometà l·lica Organometallic chemistry Funcional de densitat, Teoria del Density functionals |
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| Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
