Comparison of different ruthenium-alkylidene bonds in the activation step with N-heterocyclic carbene Ru-catalysts for olefins metathesis

Albert Poater, Francesco Ragone, Andrea Correa, Luigi Cavallo*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

49 Scopus citations

Abstract

Density functional theory calculations have been used to investigate the activation steps involving three of the most used alkylidene groups in Ru-catalysts for olefins metathesis. Specifically, we compared the benzylidene, the indenylidene and a phosphonium alkylidene groups. Calculations reveal that the benzylidene and the indenylidene groups behave rather similarly, despite their structural differences. The phosphonium alkylidene group seems to have the most favourable activation pathway.

Original languageEnglish (US)
Pages (from-to)11066-11069
Number of pages4
JournalDalton Transactions
Volume40
Issue number42
DOIs
StatePublished - Nov 14 2011
Externally publishedYes

ASJC Scopus subject areas

  • Inorganic Chemistry

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