2026-04-13T05:56:09Zhttps://recercat.cat/oai/requestoai:recercat.cat:10256/182332024-06-18T13:55:36Zcom_2072_452955com_2072_2054col_2072_453073
RECERCAT
author
Pareras, Gerard
author
Tiana, Davide
author
Poater Teixidor, Albert
2024-06-18T13:55:36Z
2024-06-18T13:55:36Z
2020-06-18
http://hdl.handle.net/10256/18233
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 electronicallyThis research was funded by the Ministerio de Economía y Competitividad (MINECO) of Spain for
project PGC2018-097722-B-I00, the Generalitat de Catalunya for project 2017SGR39, and computer resources and
technical support were provided by the Barcelona Supercomputing Center (BSC)
Attribution 4.0 International http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess
Alquens
Alkenes
Metàtesi (Química)
Metathesis (Chemistry)
Ruteni
Ruthenium
Catalitzadors
Catalysts
MOF Encapsulation of Ru Olefin Metathesis Catalysts to Block Catalyst Decomposition
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion peer-reviewed