Ítem
| 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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| 2014 | |
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The initiation mechanism of ruthenium methylidene complexes was studied detailing mechanistic insights of all involved reaction steps within a classical olefin metathesis pathway. Computational studies reached a good agreement with the rarely available experimental data and even enabled to complement them. As a result, a highly accurate computational and rather cheap recipe is presented A.P. 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). E.P. gratefully acknowledges the receipt of the "Chemical Monthly Fellowship" financed by Springer Verlag, the Austrian Academy of Sciences (OAW), and the Gesellschaft Osterreichischer Chemiker (GOCH) |
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| application/pdf | |
| http://hdl.handle.net/10256/10349 | |
| eng | |
| American Chemical Society (ACS) | |
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info:eu-repo/semantics/altIdentifier/doi/10.1021/ct5003863 info:eu-repo/semantics/altIdentifier/issn/1549-9618 info:eu-repo/semantics/altIdentifier/eissn/1549-9626 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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Metàtesi (Química)
Metathesis (Chemistry) Ruteni Ruthenium Mecanismes de reacció (Química) Reaction mechanisms (Chemistry) |
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| The right computational recipe for olefin metathesis with ru-based catalysts: the whole mechanism of ring-closing olefin metathesis | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
