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Mechanistic Insights of a Selective C-H Alkylation of Alkenes by a Ru–based Catalyst and 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 2016
dc.identifier.issn 2365-6549
dc.identifier.uri http://hdl.handle.net/10256/13488
dc.description.abstract Density functional theory calculations have been used to investigate the reaction mechanism for [(C6H6)(PCy3)(CO)RuH]+ (1; Cy, cyclohexyl) mediated alkylation of indene substrate using ethanol as solvent. According to Yi et al. [Science 2011, 333, 1613] the plausible reaction mechanism involves a cationic Rualkenyl species, which is initially formed from 1 with two equivalents of the olefin substrate via the vinylic C H activation and an alkane elimination step. Once the active catalytic species is achieved the oxidative addition step is faced. The latter step together with the next C C bond formation might display the upper barrier of the catalytic cycle. Having these experimental insights at hand, we investigated in detail the whole reaction pathway using several computational DFT approaches including alternative pathways, higher in energy cat
dc.description.sponsorship 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 Wiley cat
dc.relation MINECO/PE 2015-2018/CTQ2014-59832-JIN cat
dc.relation.isformatof Reproducció digital del document publicat a: http://dx.doi.org/10.1002/slct.201600860 cat
dc.relation.ispartof © ChemistrySelect, 2016, vol. 1, núm. 14, p. 4218 - 4228 cat
dc.relation.ispartofseries Articles publicats (D-Q) cat
dc.rights Tots els drets reservats 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.subject Alquilació cat
dc.subject Alkylation cat
dc.title Mechanistic Insights of a Selective C-H Alkylation of Alkenes by a Ru–based Catalyst and 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 http://dx.doi.org/10.1002/slct.201600860
dc.contributor.funder Ministerio de Economía y Competitividad (Espanya) cat


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