DFT Investigation into the Role of Conventional and Ionic Liquids as Solvents in Olefin Metathesis

The effects of conventional and ionic liquids on the metathesis of olefin have been investigated by means of quantum chemical calculations to establish the factors favouring the metathesis of olefin in ionic liquid. The results suggest that ionic liquids stabilises olefin and the catalyst better tha...

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Bibliographic Details
Published in:International journal of electrochemical science 2013-08, Vol.8 (8), p.10827-10838
Main Authors: Thomas, Priya A., Kabanda, Mwadham M., Ebenso, Eno E.
Format: Article
Language:English
Subjects:
conventional solvents
DFT
ionic liquids
olefin metathesis
ruthenium alkylidene
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Summary:The effects of conventional and ionic liquids on the metathesis of olefin have been investigated by means of quantum chemical calculations to establish the factors favouring the metathesis of olefin in ionic liquid. The results suggest that ionic liquids stabilises olefin and the catalyst better than the conventional solvents. Ionic liquids also lower the activation energy more than the conventional solvents, leading to faster formation of the alkyledene intermediate. The equilibrium constant is higher for conventional solvents than for ionic liquids what suggests that conventional solvents have greater tendency to produce high yield than ionic liquid solvents.
ISSN:1452-3981
1452-3981
DOI:10.1016/S1452-3981(23)13151-8