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dc.contributor.authorAlbalawi, Mona O.
dc.contributor.authorFalivene, Laura
dc.contributor.authorJedidi, Abdesslem
dc.contributor.authorOsman, Osman I.
dc.contributor.authorElroby, Shaaban A.
dc.contributor.authorCavallo, Luigi
dc.date.accessioned2021-06-07T07:03:22Z
dc.date.available2021-06-07T07:03:22Z
dc.date.issued2021-06-26
dc.date.submitted2021-03-19
dc.identifier.citationAlbalawi, M. O., Falivene, L., Jedidi, A., Osman, O. I., Elroby, S. A., & Cavallo, L. (2021). Influence of the anionic ligands on properties and reactivity of Hoveyda-Grubbs catalysts. Molecular Catalysis, 509, 111612. doi:10.1016/j.mcat.2021.111612
dc.identifier.issn2468-8231
dc.identifier.doi10.1016/j.mcat.2021.111612
dc.identifier.urihttp://hdl.handle.net/10754/669430
dc.description.abstractRuthenium based catalysts remain among the more successful complexes used in the catalysis of metathesis processes for the synthesis of new carbon-carbon bonds. The investigation of the influence of the different system moieties on its catalytic performance has led to important improvements in the field. To this extent, density functional theory (DFT) calculations have contributed significantly providing fundamental understandings to develop new catalysts. With this aim, we presented here a detailed computational study of how the nature of the anion ligand binding to the metal affects the global properties and reactivity of the catalyst. Geometric, energetic and electronic analysis have been performed to reach the key insights necessary to build structure-performance correlations.
dc.description.sponsorshipFunding sources from the King Abdulaziz University and the King Abdullah University of Science and Technology, Thuwal, Saudi Arabia. Computation for the work presented in this paper was supported by KAU's High Performance Computing Center (Aziz Supercomputer) (http://hpc.kau.edu.sa) and by the KAUST Super-computing Laboratory (KSL) at KAUST.
dc.publisherElsevier BV
dc.relation.urlhttps://linkinghub.elsevier.com/retrieve/pii/S2468823121002297
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Molecular Catalysis. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Molecular Catalysis, [509, , (2021-06-26)] DOI: 10.1016/j.mcat.2021.111612 . © 2021. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.titleInfluence of the anionic ligands on properties and reactivity of Hoveyda-Grubbs catalysts
dc.typeArticle
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.contributor.departmentChemical Science Program
dc.identifier.journalMolecular Catalysis
dc.rights.embargodate2023-05-26
dc.eprint.versionPost-print
dc.contributor.institution1Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah, 21589, Saudi Arabia
dc.contributor.institution2Department of Chemistry, Faculty of Science, Tabuk University, Tabuk, 71491, Saudi Arabia
dc.contributor.institution4Chemistry Department, Faculty of Science, University of Khartoum, P.O. Box 321, Khartoum 11111, Sudan
dc.identifier.volume509
dc.identifier.pages111612
kaust.personFalivene, Laura
kaust.personCavallo, Luigi
dc.date.accepted2021-04-29
dc.identifier.eid2-s2.0-85106947653
kaust.acknowledged.supportUnitKSL


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