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.
Highlights
Olefin metathesis by Ru-based catalysts certainly has a promising position for finding new applications for industry [1,2,3]
To improve the performance of olefin metathesis catalysts, attempts to anchor them by means of their ionization led to ammonium-tagged Ru-alkylidene metathesis catalysts [17,18,19]
For the second generation, catalysts tagged in the N-heterocyclic carbene (NHC) ligand became more stable, and the metal contamination levels decreased
Summary
Olefin metathesis by Ru-based catalysts certainly has a promising position for finding new applications for industry [1,2,3]. Promising for future industrial purposes, the non-dissociating ligand tagged systems were successfully immobilised on zeolites and metal organic frameworks (MOFs). This allows their use in batch and in continuous flow conditions. Promising for future industrial purposes, the non-dissociating ligand tagged systems were successfully immobilised on zeolites and metal organic. This study, using density functional theory (DFT) calculations, aims to unveil the role of NHC-tagged catalyst AquaMet, and type of the confinement of the ruthenium catalyst inside a cavity the NHC-tagged catalyst AquaMet, and type of the confinement of the ruthenium catalyst of the MOF (Cr)MIL-101-SO3 − (Na·15-crown-5)+ . Crown-5)+ [26], and (b) with the addition of the catalyst AquaMetTM as part of the MOF
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