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Self-Metathesis of Methyl Oleate Using Ru-NHC Complexes: A Kinetic Study
 
 
Article

MOF Encapsulation of Ru Olefin Metathesis Catalysts to Block Catalyst Decomposition

1
School of Chemistry, University College Cork, College Road, Cork, Ireland
2
Institut de Química Computacional i Catàlisi, Departament de Química, Universitat de Girona, c/ Mª Aurèlia Capmany 69, 17003 Girona, Catalonia, Spain
*
Author to whom correspondence should be addressed.
Catalysts 2020, 10(6), 687; https://doi.org/10.3390/catal10060687
Received: 30 May 2020 / Revised: 15 June 2020 / Accepted: 16 June 2020 / Published: 18 June 2020
(This article belongs to the Special Issue N‐Heterocyclic Carbenes and Their Complexes in Catalysis)
In the present work, a catalyst variation of the second-generation Hoveyda–Grubbs catalyst, particularly the ammonium-tagged Ru-alkylidene metathesis catalyst AquaMetTM, is under study, not simply to increase the efficiency in olefin metathesis but also the solubility in polar solvents. Moreover, this ionic catalyst was combined with the metal organic framework (MOF) (Cr)MIL-101-SO3(Na·15-crown-5)+. We started from the experimental results by Grela et al., who increased the performance when the ruthenium catalyst was confined inside the cavities of the MOF, achieving non-covalent interactions between both moieties. Here, using density functional theory (DFT) calculations, the role of the ammonium N-heterocyclic carbene (NHC) tagged and the confinement effects are checked. The kinetics are used to compare reaction profiles, whereas SambVca steric maps and NCI plots are used to characterize the role of the MOF structurally and electronically. View Full-Text
Keywords: MOF; ruthenium; olefin metathesis; computational; ammonium-tagged MOF; ruthenium; olefin metathesis; computational; ammonium-tagged
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MDPI and ACS Style

Pareras, G.; Tiana, D.; Poater, A. MOF Encapsulation of Ru Olefin Metathesis Catalysts to Block Catalyst Decomposition. Catalysts 2020, 10, 687. https://doi.org/10.3390/catal10060687

AMA Style

Pareras G, Tiana D, Poater A. MOF Encapsulation of Ru Olefin Metathesis Catalysts to Block Catalyst Decomposition. Catalysts. 2020; 10(6):687. https://doi.org/10.3390/catal10060687

Chicago/Turabian Style

Pareras, Gerard, Davide Tiana, and Albert Poater. 2020. "MOF Encapsulation of Ru Olefin Metathesis Catalysts to Block Catalyst Decomposition" Catalysts 10, no. 6: 687. https://doi.org/10.3390/catal10060687

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