Nova generació de catalitzadors de metàtesi d'olefines: la substitució de NHC per ilur de fosfoni
dc.contributor
dc.contributor.author
dc.contributor.other
dc.date.accessioned
2016-11-02T09:22:00Z
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2016-11-02T09:22:00Z
dc.date.issued
2016-09
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dc.description.abstract
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
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application/pdf
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cat
dc.relation.ispartofseries
Biologia (TFG)
dc.rights
Attribution-NonCommercial-NoDerivs 3.0 Spain
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dc.subject
dc.title
Nova generació de catalitzadors de metàtesi d'olefines: la substitució de NHC per ilur de fosfoni
dc.type
info:eu-repo/semantics/bachelorThesis
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.coverage.geolocation
east=2.830426299999999; north=41.96328219999999; name=Institut de Química Computacional i Catàlisi, Universitat de Girona
east=2.836907999999994; north=41.967092; name=Parc Científic i Tecnològic de la Universitat de Girona
east=2.828783899999962; north=41.9625578; name=Facultat de Ciències Campus de Montilivi
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