MoF encapsulation of RU olefin metathesis catalysts to block catalyst decomposition
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Published Version
Supplementary Material
Date
2020-06-18
Authors
Pareras, Gerard
Tiana, Davide
Poater, Albert
Journal Title
Journal ISSN
Volume Title
Publisher
MDPI
Published Version
Abstract
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.
Description
Keywords
Ammonium-tagged , Computational , MOF , Olefin metathesis , Ruthenium
Citation
Pareras, G., Tiana, D. and Poater A. (2020) 'MoF encapsulation of RU olefin metathesis catalysts to block catalyst decomposition', Catalysts, 10(6), 687 (15pp). doi: 10.3390/catal10060687