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Clean and selective catalytic C-H alkylation of alkenes with environmental friendly alcohols

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dc.contributor.author Poater Teixidor, Albert
dc.contributor.author Vummaleti, Sai Vikrama Chaitanya
dc.contributor.author Polo Ortiz, Alfonso
dc.contributor.author Cavallo, Luigi
dc.date.issued 2017-07
dc.identifier.issn 1381-1169
dc.identifier.uri http://hdl.handle.net/10256/14335
dc.description.abstract Bearing the alkylation of alkene substrates using alcohol as solvent, catalysed by the cationic Ru-based catalyst [(C6H6)(PCy3)(CO)RuH]+, DFT calculations have been carried out to get mechanistic insights of such an environmental friendly reaction. Hard experimental conditions of Yi and coworkers [Science 2011, 333, 1613] allow the formation of a CC bond between indene and ethanol. The predicted mechanism suggests a cationic Ru-alkenyl species once two equivalents of indene interact releasing a molecule of indane subproduct. Then, oxidative addition of the CO bond of alcohol to Ru-alkenyl species leads to Ru-alkenyl-alkyl species, followed by the reductive elimination process produces the desired alkylation product and a Ru-hydroxo complex. Finally, vinylic CH activation and water elimination regenerates the Ru-alkenyl species. In this paper we present a full description of the complete reaction pathway along with possible alternative pathways, which are predicted to display higher upper barriers. Furthermore, the present study explains the possible reasons for the absence of undesired products such as indene dimer or hydroxylated indene in the experiments cat
dc.description.sponsorship We thank King Abdullah University of Science and Technology (CFF project) for support. A.P. thanks the Spanish MINECO for a project CTQ2014-59832-JIN cat
dc.format.mimetype application/pdf cat
dc.language.iso eng cat
dc.publisher Elsevier cat
dc.relation MINECO/PE 2015-2018/CTQ2014-59832-JIN cat
dc.relation.isformatof Reproducció digital del document publicat a: https://doi.org/10.1016/j.molcata.2016.09.010 cat
dc.relation.ispartof © Journal ofMolecularCatalysisA:Chemical, 2017, vol. 435, p. 69-75 cat
dc.relation.ispartofseries Articles publicats (D-Q) cat
dc.rights Tots els drets reservats cat
dc.subject Alquilació cat
dc.subject Alkylation cat
dc.subject Funcional de densitat, Teoria del cat
dc.subject Density functionals cat
dc.subject Catalitzadors de rodi cat
dc.subject Rhodium catalyst cat
dc.title Clean and selective catalytic C-H alkylation of alkenes with environmental friendly alcohols cat
dc.type info:eu-repo/semantics/article cat
dc.rights.accessRights info:eu-repo/semantics/closedAccess cat
dc.embargo.terms Cap cat
dc.type.version info:eu-repo/semantics/publishedVersion cat
dc.identifier.doi https://doi.org/10.1016/j.molcata.2016.09.010
dc.contributor.funder Ministerio de Economía y Competitividad (Espanya) cat


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