{ "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.accessioned": "2017-02-02T08:26:15Z" , "dc.date.available": "2017-02-02T08:26:15Z" , "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" , "dc.description.sponsorship": "A.P. thanks the Spanish MINECO for a project CTQ2014-59832-JIN" , "dc.format.mimetype": "application/pdf" , "dc.language.iso": "eng" , "dc.publisher": "Wiley" , "dc.relation": "MINECO/PE 2015-2018/CTQ2014-59832-JIN" , "dc.relation.isformatof": "Reproducció digital del document publicat a: http://dx.doi.org/10.1002/slct.201600860" , "dc.relation.ispartof": "© ChemistrySelect, 2016, vol. 1, núm. 14, p. 4218 - 4228" , "dc.relation.ispartofseries": "Articles publicats (D-Q)" , "dc.rights": "Tots els drets reservats" , "dc.subject": "Funcional de densitat, Teoria del" , "dc.subject": "Density functionals" , "dc.subject": "Catalitzadors de rodi" , "dc.subject": "Rhodium catalyst" , "dc.subject": "Alquilació" , "dc.subject": "Alkylation" , "dc.title": "Mechanistic Insights of a Selective C-H Alkylation of Alkenes by a Ru–based Catalyst and Alcohols" , "dc.type": "info:eu-repo/semantics/article" , "dc.rights.accessRights": "info:eu-repo/semantics/embargoedAccess" , "dc.embargo.terms": "Cap" , "dc.type.version": "info:eu-repo/semantics/publishedVersion" , "dc.identifier.doi": "http://dx.doi.org/10.1002/slct.201600860" , "dc.identifier.idgrec": "025659" , "dc.contributor.funder": "Ministerio de Economía y Competitividad (Espanya)" }