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dc.contributor.authorPump, Eva
dc.contributor.authorPoater, Albert
dc.contributor.authorBahri-Laleh, Naeimeh
dc.contributor.authorCredendino, Raffaele
dc.contributor.authorSerra, Luigi
dc.contributor.authorScarano, Vittorio
dc.contributor.authorCavallo, Luigi
dc.date.accessioned2020-05-19T07:14:59Z
dc.date.available2020-05-19T07:14:59Z
dc.date.issued2020-05-16
dc.date.submitted2020-03-12
dc.identifier.citationPump, E., Poater, A., Bahri-Laleh, N., Credendino, R., Serra, L., Scarano, V., & Cavallo, L. (2020). Regio, stereo and chemoselectivity of 2nd generation Grubbs ruthenium-catalyzed olefin metathesis. Catalysis Today. doi:10.1016/j.cattod.2020.04.071
dc.identifier.issn0920-5861
dc.identifier.doi10.1016/j.cattod.2020.04.071
dc.identifier.urihttp://hdl.handle.net/10754/662867
dc.description.abstractThe examination of cross metathesis reactions leading to the desired product has been conducted to uncover computationally the origin of the chemo-, regio- and stereoselectivity. The comparison between the relative stabilities of all involved intermediates and products, together with the transition states, links to the probability for the respective pathway. Particularly, the respective transition states for each reaction tune the regio- and stereoselectivity because they lead to define the energy barriers needed to be overcome to form the new olefin as final product. The broad range of studied reactions with the 2nd generation Grubbs catalysts allows concluding in detail the points to pay attention and thus helps to understand the chemo-, regio- and stereoselectivity in new olefin metathesis reactions. Here, a web-server joins all these mechanistic insights which is intended to support future predictive olefin metathesis catalysis.
dc.description.sponsorshipL.C. thanks the HPC team of Enea (www.enea.it) for using the ENEA-GRID and the HPC facilities CRESCO (www.cresco.enea.it) in Portici, Italy. E.P. gratefully acknowledges to King Abdullah University of Science and Technology (KAUST) for financial support of this work. A. P. is a Serra Húnter Fellow and ICREA Academia 2019 Prize, and thanks the Spanish MCIU for a project PGC2018-097722-B-I00, the Reference Network in Theoretical and Computational Chemistry (XRCTC) and Bosch i Gimpera Foundation for the project VALCHEM2016. N.B-L. thanks Iran National Science Foundation (INSF) for financial support of this work under the project No 96008930.
dc.publisherElsevier BV
dc.relation.urlhttps://linkinghub.elsevier.com/retrieve/pii/S0920586120302686
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Catalysis Today. 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 Catalysis Today, [, , (2020-05-16)] DOI: 10.1016/j.cattod.2020.04.071 . © 2020. 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.titleRegio, stereo and chemoselectivity of 2nd generation Grubbs ruthenium-catalyzed olefin metathesis
dc.typeArticle
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentKing Abdullah University of Science and Technology (KAUST), Physical Sciences and Engineering, Kaust Catalysis Center, Thuwal, 23955-6900, Saudi Arabia.
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.contributor.departmentChemical Science Program
dc.identifier.journalCatalysis Today
dc.rights.embargodate2021-05-16
dc.eprint.versionPost-print
dc.contributor.institutionInstitut de Química Computacional i Catàlisi, Departament de Química, Universitat de Girona, c/ Maria Aurèlia Capmany 69, 17003, Girona, Catalonia, Spain.
dc.contributor.institutionPolymerization Engineering Department, Iran Polymer and Petrochemical Institute (IPPI), P.O. Box 14965/115, Tehran, Iran.
dc.contributor.institutionDipartimento di Informatica ed Applicazioni, University of Salerno, Fisciano, SA, Italy.
kaust.personPump, Eva
kaust.personPoater, Albert
kaust.personCredendino, Raffaele
kaust.personCavallo, Luigi
dc.date.accepted2020-04-30
dc.date.published-online2020-05-16
dc.date.published-print2020-05


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