Mechanistic Insights of a Selective C-H Alkylation of Alkenes by a Ru-based Catalyst and Alcohols

Albert Poater, Sai V. C. Vummaleti, Alfonso Polo, Luigi Cavallo

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)4218-4228
Number of pages11
JournalChemistrySelect
Volume1
Issue number14
DOIs
StatePublished - Sep 11 2016

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