MoF encapsulation of RU olefin metathesis catalysts to block catalyst decomposition
dc.contributor.author | Pareras, Gerard | |
dc.contributor.author | Tiana, Davide | |
dc.contributor.author | Poater, Albert | |
dc.contributor.funder | Ministerio de Economía, Industria y Competitividad, Gobierno de España | en |
dc.contributor.funder | Generalitat de Catalunya | en |
dc.contributor.funder | Horizon 2020 | en |
dc.date.accessioned | 2021-09-17T12:55:57Z | |
dc.date.available | 2021-09-17T12:55:57Z | |
dc.date.issued | 2020-06-18 | |
dc.date.updated | 2021-09-16T08:43:33Z | |
dc.description.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. | en |
dc.description.sponsorship | Ministerio de Economía, Industria y Competitividad, Gobierno de España (Project PGC2018-097722-B-I00); Generalitat de Catalunya (Project 2017SGR39) | en |
dc.description.status | Peer reviewed | en |
dc.description.version | Published Version | en |
dc.format.mimetype | application/pdf | en |
dc.identifier.articleid | 687 | en |
dc.identifier.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 | en |
dc.identifier.doi | 10.3390/catal10060687 | en |
dc.identifier.eissn | 2073-4344 | |
dc.identifier.endpage | 15 | en |
dc.identifier.issued | 6 | en |
dc.identifier.journaltitle | Catalysts | en |
dc.identifier.startpage | 1 | en |
dc.identifier.uri | https://hdl.handle.net/10468/11949 | |
dc.identifier.volume | 10 | en |
dc.language.iso | en | en |
dc.publisher | MDPI | en |
dc.relation.project | info:eu-repo/grantAgreement/EC/H2020::RIA/730897/EU/Transnational Access Programme for a Pan-European Network of HPC Research Infrastructures and Laboratories for scientific computing/HPC-EUROPA3 | en |
dc.rights | © 2020, the Authors. This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. | en |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | en |
dc.subject | Ammonium-tagged | en |
dc.subject | Computational | en |
dc.subject | MOF | en |
dc.subject | Olefin metathesis | en |
dc.subject | Ruthenium | en |
dc.title | MoF encapsulation of RU olefin metathesis catalysts to block catalyst decomposition | en |
dc.type | Article (peer-reviewed) | en |
Files
License bundle
1 - 1 of 1
Loading...
- Name:
- license.txt
- Size:
- 2.71 KB
- Format:
- Item-specific license agreed upon to submission
- Description: