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Poater Teixidor, Albert | |
Universitat de Girona. Facultat de Ciències | |
Arnedo Marimon, Laia | |
2016 September | |
Density functional theory calculations (DFT) have been used to describe the first turnover for olefin metathesis reaction of a new in silico family of homogenous Ru-based catalysts bearing a phosphoylide ligand with ethylene as a substrate. Equal to conventional Rubased catalysts for olefin metathesis that bear a N-heterocyclic carbene (NHC) ligand, the activation of these congeners occurs through a dissociative mechanism, with a more exothermic first phosphine dissociative step. However, predicted upper energy barriers were calculated to be on average ~5 kcal/mol less beneficial with respect to the Ru-NHC based catalysed metathesis. Overall, this present computational study emphasises on advantages of bidentate ligands to replace the NHC ligand of Ru-based metathesis and gives a potential recipe for the design of efficient Ru-based olefin metathesis catalysts. The new generation of catalysts is cationic, however the addition of a chloride instead of the phosphine seems to be favourable and with better performance in terms of both kinetics and thermodynamics | |
application/pdf | |
http://hdl.handle.net/10256/12980 | |
cat | |
Biologia (TFG) | |
Attribution-NonCommercial-NoDerivs 3.0 Spain | |
http://creativecommons.org/licenses/by-nc-nd/3.0/es/ | |
Alkenes
Metathesis (Chemistry) Ruthenium Catalysts Alquens Metà tesi (QuÃmica) Catalitzadors de ruteni |
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Nova generació de catalitzadors de metà tesi d’olefines : la substitució de NHC per ilur de fosfoni | |
info:eu-repo/semantics/bachelorThesis | |
DUGiDocs |