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DUGi: Ítem | Recercat - Nova generació de catalitzadors de metàtesi d’olefines : la substitució de NHC per ilur de fosfoni

Ítem


Nova generació de catalitzadors de metàtesi d’olefines : la substitució de NHC per ilur de fosfoni

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

Director: Poater Teixidor, Albert
Altres contribucions: Universitat de Girona. Facultat de Ciències
Autor: Arnedo Marimon, Laia
Resum: 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
Accés al document: http://hdl.handle.net/2072/298361
Llenguatge: cat
Drets: Attribution-NonCommercial-NoDerivs 3.0 Spain
URI Drets: http://creativecommons.org/licenses/by-nc-nd/3.0/es/
Matèria: Alkenes
Metathesis (Chemistry)
Ruthenium Catalysts
Alquens
Metàtesi (Química)
Catalitzadors de ruteni
Títol: Nova generació de catalitzadors de metàtesi d’olefines : la substitució de NHC per ilur de fosfoni
Tipus: info:eu-repo/semantics/bachelorThesis
Repositori: Recercat

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