MoF encapsulation of RU olefin metathesis catalysts to block catalyst decomposition

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dc.contributor.authorPareras, Gerard
dc.contributor.authorTiana, Davide
dc.contributor.authorPoater, Albert
dc.contributor.funderMinisterio de Economía, Industria y Competitividad, Gobierno de Españaen
dc.contributor.funderGeneralitat de Catalunyaen
dc.contributor.funderHorizon 2020en
dc.date.accessioned2021-09-17T12:55:57Z
dc.date.available2021-09-17T12:55:57Z
dc.date.issued2020-06-18
dc.date.updated2021-09-16T08:43:33Z
dc.description.abstractIn 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.sponsorshipMinisterio de Economía, Industria y Competitividad, Gobierno de España (Project PGC2018-097722-B-I00); Generalitat de Catalunya (Project 2017SGR39)en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid687en
dc.identifier.citationPareras, 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/catal10060687en
dc.identifier.doi10.3390/catal10060687en
dc.identifier.eissn2073-4344
dc.identifier.endpage15en
dc.identifier.issued6en
dc.identifier.journaltitleCatalystsen
dc.identifier.startpage1en
dc.identifier.urihttps://hdl.handle.net/10468/11949
dc.identifier.volume10en
dc.language.isoenen
dc.publisherMDPIen
dc.relation.projectinfo: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-EUROPA3en
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.urihttps://creativecommons.org/licenses/by/4.0/en
dc.subjectAmmonium-taggeden
dc.subjectComputationalen
dc.subjectMOFen
dc.subjectOlefin metathesisen
dc.subjectRutheniumen
dc.titleMoF encapsulation of RU olefin metathesis catalysts to block catalyst decompositionen
dc.typeArticle (peer-reviewed)en
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